GENERAL INFO

Title: 000068094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40677
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: -647.163330372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8383 0.0068 0.0004 13.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7157 -70.5237 -92.3082 8.7872 0.0045 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -647.163328817 Eh
Zero-point correction 0.193006 Eh
Thermal correction to Energy 0.204237 Eh
Thermal correction to Enthalpy 0.205182 Eh
Thermal correction to Gibbs Free Energy 0.156122 Eh
Sum of electronic and zero-point Energies -646.970322 Eh
Sum of electronic and thermal Energies -646.959091 Eh
Sum of electronic and thermal Enthalpies -646.958147 Eh
Sum of electronic and thermal Free Energies -647.007207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8380 0.1053 0.0004 13.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3632 -70.6607 -92.3081 8.5433 -0.0044 0.0004

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