GENERAL INFO

Title: 000237677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -724.451298853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8049 3.1880 -2.4226 4.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6489 -100.0862 -93.9300 -10.5735 2.5719 7.7198

JOB |

Energies

Energy Value Units
SCF Done: -724.451240281 Eh
Zero-point correction 0.228140 Eh
Thermal correction to Energy 0.241323 Eh
Thermal correction to Enthalpy 0.242267 Eh
Thermal correction to Gibbs Free Energy 0.186083 Eh
Sum of electronic and zero-point Energies -724.223101 Eh
Sum of electronic and thermal Energies -724.209917 Eh
Sum of electronic and thermal Enthalpies -724.208973 Eh
Sum of electronic and thermal Free Energies -724.265157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5621 -2.5471 3.1418 4.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2113 -97.1350 -98.2924 9.0776 -4.4127 8.7328

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