GENERAL INFO

Title: 000068115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -721.071325056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0155 5.6522 -0.0445 5.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5029 -96.2425 -92.8683 0.0705 -3.1352 0.0251

JOB |

Energies

Energy Value Units
SCF Done: -721.071322439 Eh
Zero-point correction 0.172158 Eh
Thermal correction to Energy 0.185130 Eh
Thermal correction to Enthalpy 0.186075 Eh
Thermal correction to Gibbs Free Energy 0.130640 Eh
Sum of electronic and zero-point Energies -720.899164 Eh
Sum of electronic and thermal Energies -720.886192 Eh
Sum of electronic and thermal Enthalpies -720.885248 Eh
Sum of electronic and thermal Free Energies -720.940683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -5.6523 0.0007 5.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3160 -95.8463 -93.0551 0.0030 1.7840 0.0068

Report data Creative Commons License
This HTML file Creative Commons License