GENERAL INFO

Title: 000138607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -760.259186538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5411 -1.7805 -0.0826 5.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6066 -91.0597 -102.3927 16.8490 -0.0503 0.3983

JOB |

Energies

Energy Value Units
SCF Done: -760.259187781 Eh
Zero-point correction 0.200504 Eh
Thermal correction to Energy 0.214522 Eh
Thermal correction to Enthalpy 0.215466 Eh
Thermal correction to Gibbs Free Energy 0.157061 Eh
Sum of electronic and zero-point Energies -760.058684 Eh
Sum of electronic and thermal Energies -760.044666 Eh
Sum of electronic and thermal Enthalpies -760.043722 Eh
Sum of electronic and thermal Free Energies -760.102127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5384 1.7907 -0.0045 5.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7224 -91.0013 -102.3992 -16.9171 0.0619 0.0040

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