GENERAL INFO

Title: 000149804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82884
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: -972.642652921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2385 -1.0379 0.0023 7.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5712 -108.6932 -137.1764 -7.5881 0.0135 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -972.642619346 Eh
Zero-point correction 0.251527 Eh
Thermal correction to Energy 0.266494 Eh
Thermal correction to Enthalpy 0.267438 Eh
Thermal correction to Gibbs Free Energy 0.209516 Eh
Sum of electronic and zero-point Energies -972.391092 Eh
Sum of electronic and thermal Energies -972.376126 Eh
Sum of electronic and thermal Enthalpies -972.375181 Eh
Sum of electronic and thermal Free Energies -972.433103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2804 0.6865 0.0023 7.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1616 -108.0211 -137.1780 -5.5270 -0.0129 -0.0033

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