GENERAL INFO

Title: 000078458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 3
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: -819.509073118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4116 -1.9612 2.1626 4.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2767 -96.1939 -105.8069 -2.8437 -1.7935 -6.7108

JOB |

Energies

Energy Value Units
SCF Done: -819.509070395 Eh
Zero-point correction 0.218824 Eh
Thermal correction to Energy 0.233505 Eh
Thermal correction to Enthalpy 0.234449 Eh
Thermal correction to Gibbs Free Energy 0.175430 Eh
Sum of electronic and zero-point Energies -819.290246 Eh
Sum of electronic and thermal Energies -819.275565 Eh
Sum of electronic and thermal Enthalpies -819.274621 Eh
Sum of electronic and thermal Free Energies -819.333641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4535 2.7977 -0.6385 4.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0501 -93.0828 -109.5131 1.6535 1.4863 1.9588

Report data Creative Commons License
This HTML file Creative Commons License