GENERAL INFO

Title: 000148764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -1027.92880165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5471 -6.2318 0.1059 9.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7065 -125.8837 -147.5565 -7.8436 2.5582 -1.3209

JOB |

Energies

Energy Value Units
SCF Done: -1027.92877067 Eh
Zero-point correction 0.267769 Eh
Thermal correction to Energy 0.285197 Eh
Thermal correction to Enthalpy 0.286141 Eh
Thermal correction to Gibbs Free Energy 0.223048 Eh
Sum of electronic and zero-point Energies -1027.661002 Eh
Sum of electronic and thermal Energies -1027.643573 Eh
Sum of electronic and thermal Enthalpies -1027.642629 Eh
Sum of electronic and thermal Free Energies -1027.705723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8394 -5.8596 -0.0928 9.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3565 -124.8555 -147.5328 8.5027 2.6066 1.5508

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