GENERAL INFO

Title: 000149584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -919.769734533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2272 -0.8196 -0.4824 0.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1088 -106.9861 -137.1320 0.8260 -4.7772 2.5666

JOB |

Energies

Energy Value Units
SCF Done: -919.769735631 Eh
Zero-point correction 0.278441 Eh
Thermal correction to Energy 0.295052 Eh
Thermal correction to Enthalpy 0.295996 Eh
Thermal correction to Gibbs Free Energy 0.234696 Eh
Sum of electronic and zero-point Energies -919.491294 Eh
Sum of electronic and thermal Energies -919.474683 Eh
Sum of electronic and thermal Enthalpies -919.473739 Eh
Sum of electronic and thermal Free Energies -919.535040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2362 0.8224 0.4731 0.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1207 -106.8146 -137.1457 -0.5785 4.9942 2.1366

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