GENERAL INFO

Title: 000157997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 O 1
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: -843.469626820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1506 0.7147 -0.0001 1.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1514 -104.6594 -129.4548 -0.9792 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -843.469626835 Eh
Zero-point correction 0.253342 Eh
Thermal correction to Energy 0.267789 Eh
Thermal correction to Enthalpy 0.268733 Eh
Thermal correction to Gibbs Free Energy 0.212651 Eh
Sum of electronic and zero-point Energies -843.216285 Eh
Sum of electronic and thermal Energies -843.201838 Eh
Sum of electronic and thermal Enthalpies -843.200894 Eh
Sum of electronic and thermal Free Energies -843.256976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1507 -0.7146 0.0001 1.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2572 -104.6528 -129.4548 0.9503 0.0000 0.0002

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