GENERAL INFO

Title: 000126295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 O 1
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: -647.104227731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2535 4.4334 -0.3591 9.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3723 -87.4244 -89.4031 4.3771 -2.9663 -0.7093

JOB |

Energies

Energy Value Units
SCF Done: -647.104259308 Eh
Zero-point correction 0.186574 Eh
Thermal correction to Energy 0.201398 Eh
Thermal correction to Enthalpy 0.202342 Eh
Thermal correction to Gibbs Free Energy 0.144431 Eh
Sum of electronic and zero-point Energies -646.917685 Eh
Sum of electronic and thermal Energies -646.902862 Eh
Sum of electronic and thermal Enthalpies -646.901918 Eh
Sum of electronic and thermal Free Energies -646.959828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7664 -3.3245 0.0080 9.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4977 -87.8947 -89.4026 7.5377 -0.0491 -0.0152

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