GENERAL INFO

Title: 000139021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -836.357502606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9465 3.1477 -1.7144 7.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1566 -109.4891 -113.5548 -4.1828 3.4116 0.4474

JOB |

Energies

Energy Value Units
SCF Done: -836.357526721 Eh
Zero-point correction 0.211055 Eh
Thermal correction to Energy 0.226811 Eh
Thermal correction to Enthalpy 0.227756 Eh
Thermal correction to Gibbs Free Energy 0.165468 Eh
Sum of electronic and zero-point Energies -836.146471 Eh
Sum of electronic and thermal Energies -836.130715 Eh
Sum of electronic and thermal Enthalpies -836.129771 Eh
Sum of electronic and thermal Free Energies -836.192059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7939 -3.8584 -0.2293 7.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3778 -109.4926 -112.7873 -5.0641 -1.0756 -2.3015

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