GENERAL INFO

Title: fluoroimide_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400519
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H4Cl2FNO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1609.16555706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1799 -0.0000 0.0004 1.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0102 -111.5026 -100.2224 0.0004 -0.0004 -6.6224

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Energies

Energy Value Units
SCF Done: -1609.16555706 Eh
Zero-point correction 0.121392 Eh
Thermal correction to Energy 0.134715 Eh
Thermal correction to Enthalpy 0.135660 Eh
Thermal correction to Gibbs Free Energy 0.079468 Eh
Sum of electronic and zero-point Energies -1609.044165 Eh
Sum of electronic and thermal Energies -1609.030842 Eh
Sum of electronic and thermal Enthalpies -1609.029897 Eh
Sum of electronic and thermal Free Energies -1609.086089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1799 -0.0000 0.0004 1.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0102 -111.5026 -100.2224 0.0004 -0.0004 -6.6224

JOB |

Energies

Energy Value Units
SCF Done: -1609.16555706 Eh

Energy Value Units
HF -1609.1655571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1799 -0.0000 0.0004 1.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0102 -111.5026 -100.2224 0.0004 -0.0004 -6.6224

JOB |

Energies

Energy Value Units
SCF Done: -1609.16555706 Eh

Energy Value Units
HF -1609.1655571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1799 -0.0000 0.0004 1.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0102 -111.5026 -100.2224 0.0004 -0.0004 -6.6224

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1609.22560658 Eh

Energy Value Units
HF -1609.2256066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0858 -0.0000 0.0004 1.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8660 -111.0626 -99.8632 0.0003 -0.0003 -6.3529

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