GENERAL INFO

Title: 000040606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27918
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: -722.239418572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2269 -1.1925 -0.3401 8.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8237 -79.5095 -96.5826 9.2477 2.2712 2.0756

JOB |

Energies

Energy Value Units
SCF Done: -722.239418861 Eh
Zero-point correction 0.196045 Eh
Thermal correction to Energy 0.209330 Eh
Thermal correction to Enthalpy 0.210274 Eh
Thermal correction to Gibbs Free Energy 0.155479 Eh
Sum of electronic and zero-point Energies -722.043374 Eh
Sum of electronic and thermal Energies -722.030089 Eh
Sum of electronic and thermal Enthalpies -722.029145 Eh
Sum of electronic and thermal Free Energies -722.083939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2408 -1.0960 -0.3282 8.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1493 -79.7991 -96.5964 9.3078 2.2478 2.0065

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