GENERAL INFO

Title: /B3LYP Q_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478977
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C9H7IN
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -699.692988730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0541 1.3850 0.0000 12.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8941 -61.8580 -85.4603 -3.3657 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -699.692988730 Eh
Zero-point correction 0.139002 Eh
Thermal correction to Energy 0.147411 Eh
Thermal correction to Enthalpy 0.148355 Eh
Thermal correction to Gibbs Free Energy 0.103690 Eh
Sum of electronic and zero-point Energies -699.553986 Eh
Sum of electronic and thermal Energies -699.545577 Eh
Sum of electronic and thermal Enthalpies -699.544633 Eh
Sum of electronic and thermal Free Energies -699.589298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0541 1.3850 0.0000 12.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8939 -61.8580 -85.4603 -3.3656 -0.0001 0.0000

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