GENERAL INFO

Title: 000144803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79785
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: -760.245338224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1179 1.5770 0.7182 1.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3614 -99.8983 -106.2992 1.1131 3.9305 2.0957

JOB |

Energies

Energy Value Units
SCF Done: -760.245320566 Eh
Zero-point correction 0.200189 Eh
Thermal correction to Energy 0.214316 Eh
Thermal correction to Enthalpy 0.215261 Eh
Thermal correction to Gibbs Free Energy 0.156406 Eh
Sum of electronic and zero-point Energies -760.045132 Eh
Sum of electronic and thermal Energies -760.031004 Eh
Sum of electronic and thermal Enthalpies -760.030060 Eh
Sum of electronic and thermal Free Energies -760.088915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1837 -1.6853 0.3776 1.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5636 -99.7471 -106.1374 -4.4048 -1.9083 -2.3204

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