GENERAL INFO

Title: 000296882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12O
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: -843.460782532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3218 -0.0002 1.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1719 -106.8115 -129.4546 -0.0001 0.0001 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -843.460782528 Eh
Zero-point correction 0.253212 Eh
Thermal correction to Energy 0.267326 Eh
Thermal correction to Enthalpy 0.268270 Eh
Thermal correction to Gibbs Free Energy 0.212514 Eh
Sum of electronic and zero-point Energies -843.207571 Eh
Sum of electronic and thermal Energies -843.193457 Eh
Sum of electronic and thermal Enthalpies -843.192512 Eh
Sum of electronic and thermal Free Energies -843.248268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3218 0.0002 1.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1719 -106.8041 -129.4546 0.0000 -0.0001 0.0038

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