GENERAL INFO

Title: A_acc_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216103
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C11H12N2O
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95
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: -611.348683453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8450 1.1555 -0.4458 1.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6897 -85.2031 -77.7710 4.1020 -0.7268 3.8075

JOB |

Energies

Energy Value Units
SCF Done: -611.348683453 Eh
Zero-point correction 0.209408 Eh
Thermal correction to Energy 0.222739 Eh
Thermal correction to Enthalpy 0.223684 Eh
Thermal correction to Gibbs Free Energy 0.170132 Eh
Sum of electronic and zero-point Energies -611.139275 Eh
Sum of electronic and thermal Energies -611.125944 Eh
Sum of electronic and thermal Enthalpies -611.125000 Eh
Sum of electronic and thermal Free Energies -611.178551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8450 1.1555 -0.4458 1.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6897 -85.2031 -77.7710 4.1020 -0.7268 3.8075

Report data Creative Commons License
This HTML file Creative Commons License