GENERAL INFO

Title: 000099758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 O 2
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: -722.247744873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1441 4.1397 -0.6096 4.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9792 -91.9517 -96.7265 -5.4858 2.3538 2.2112

JOB |

Energies

Energy Value Units
SCF Done: -722.247741200 Eh
Zero-point correction 0.194522 Eh
Thermal correction to Energy 0.208061 Eh
Thermal correction to Enthalpy 0.209005 Eh
Thermal correction to Gibbs Free Energy 0.152111 Eh
Sum of electronic and zero-point Energies -722.053219 Eh
Sum of electronic and thermal Energies -722.039680 Eh
Sum of electronic and thermal Enthalpies -722.038736 Eh
Sum of electronic and thermal Free Energies -722.095631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1458 -4.1191 -0.7360 4.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9611 -91.9393 -96.8905 -5.5334 -2.4976 -2.1533

Report data Creative Commons License
This HTML file Creative Commons License