GENERAL INFO

Title: 000050961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 N 1 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: -972.641085350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4318 -2.3717 -0.0002 7.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1912 -112.4357 -137.2199 -12.5952 -0.0047 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -972.641079184 Eh
Zero-point correction 0.251576 Eh
Thermal correction to Energy 0.266437 Eh
Thermal correction to Enthalpy 0.267381 Eh
Thermal correction to Gibbs Free Energy 0.209907 Eh
Sum of electronic and zero-point Energies -972.389503 Eh
Sum of electronic and thermal Energies -972.374642 Eh
Sum of electronic and thermal Enthalpies -972.373698 Eh
Sum of electronic and thermal Free Energies -972.431172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4489 2.3174 -0.0002 7.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2411 -112.1790 -137.2195 -12.0431 0.0049 -0.0030

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