GENERAL INFO

Title: benodanil_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424426
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H10INO
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: -642.967407443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5418 -0.6862 2.8169 3.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0761 -105.8784 -111.2177 7.0009 2.2192 1.9497

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Energies

Energy Value Units
SCF Done: -642.967407443 Eh
Zero-point correction 0.197327 Eh
Thermal correction to Energy 0.210969 Eh
Thermal correction to Enthalpy 0.211913 Eh
Thermal correction to Gibbs Free Energy 0.153573 Eh
Sum of electronic and zero-point Energies -642.770080 Eh
Sum of electronic and thermal Energies -642.756439 Eh
Sum of electronic and thermal Enthalpies -642.755494 Eh
Sum of electronic and thermal Free Energies -642.813834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5418 -0.6862 2.8169 3.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0761 -105.8784 -111.2177 7.0009 2.2192 1.9497

JOB |

Energies

Energy Value Units
SCF Done: -642.967407443 Eh

Energy Value Units
HF -642.9674074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5418 -0.6862 2.8169 3.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0761 -105.8784 -111.2177 7.0009 2.2192 1.9496

JOB |

Energies

Energy Value Units
SCF Done: -642.967407443 Eh

Energy Value Units
HF -642.9674074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5418 -0.6862 2.8169 3.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0761 -105.8784 -111.2177 7.0009 2.2192 1.9496

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -643.015356317 Eh

Energy Value Units
HF -643.0153563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5238 -0.6774 2.7413 3.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5877 -105.6583 -110.8169 6.8997 2.0648 2.0685

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