GENERAL INFO

Title: 000147340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 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: -631.087508806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2575 0.1757 -1.9845 3.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6476 -82.4495 -90.4358 11.9440 -3.7416 5.2236

JOB |

Energies

Energy Value Units
SCF Done: -631.087523714 Eh
Zero-point correction 0.205442 Eh
Thermal correction to Energy 0.216385 Eh
Thermal correction to Enthalpy 0.217330 Eh
Thermal correction to Gibbs Free Energy 0.168679 Eh
Sum of electronic and zero-point Energies -630.882082 Eh
Sum of electronic and thermal Energies -630.871138 Eh
Sum of electronic and thermal Enthalpies -630.870194 Eh
Sum of electronic and thermal Free Energies -630.918845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2553 0.1304 -1.9905 3.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7414 -82.7096 -90.4929 11.9120 -3.5895 5.1637

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