GENERAL INFO

Title: 000008407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8735
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: -722.235168795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8987 4.5839 0.1830 5.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2289 -95.2149 -93.8133 13.0149 -0.0011 -4.4035

JOB |

Energies

Energy Value Units
SCF Done: -722.235171300 Eh
Zero-point correction 0.196298 Eh
Thermal correction to Energy 0.208939 Eh
Thermal correction to Enthalpy 0.209883 Eh
Thermal correction to Gibbs Free Energy 0.156216 Eh
Sum of electronic and zero-point Energies -722.038873 Eh
Sum of electronic and thermal Energies -722.026232 Eh
Sum of electronic and thermal Enthalpies -722.025288 Eh
Sum of electronic and thermal Free Energies -722.078955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1113 4.3957 -0.6689 5.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1977 -92.6793 -94.7764 -12.9276 1.5572 4.5320

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