GENERAL INFO

Title: oxaziclomefone_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379749
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H19Cl2NO2
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: -1899.52967300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4027 4.0260 0.9628 4.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3125 -148.6012 -169.1098 -3.5036 4.8655 -2.8800

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Energies

Energy Value Units
SCF Done: -1899.52967300 Eh
Zero-point correction 0.346412 Eh
Thermal correction to Energy 0.369085 Eh
Thermal correction to Enthalpy 0.370029 Eh
Thermal correction to Gibbs Free Energy 0.292660 Eh
Sum of electronic and zero-point Energies -1899.183261 Eh
Sum of electronic and thermal Energies -1899.160588 Eh
Sum of electronic and thermal Enthalpies -1899.159644 Eh
Sum of electronic and thermal Free Energies -1899.237013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4027 4.0260 0.9628 4.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3125 -148.6012 -169.1098 -3.5036 4.8655 -2.8800

JOB |

Energies

Energy Value Units
SCF Done: -1899.52967300 Eh

Energy Value Units
HF -1899.529673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4027 4.0260 0.9628 4.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3125 -148.6012 -169.1098 -3.5036 4.8655 -2.8800

JOB |

Energies

Energy Value Units
SCF Done: -1899.52967300 Eh

Energy Value Units
HF -1899.529673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4027 4.0260 0.9628 4.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3125 -148.6012 -169.1098 -3.5036 4.8655 -2.8800

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1899.60728046 Eh

Energy Value Units
HF -1899.6072805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3584 4.0273 0.9926 4.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4032 -148.5443 -168.5166 -3.4216 4.7124 -2.7000

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