GENERAL INFO

Title: 000151895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99133
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: -843.218241901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1535 3.4590 -0.7343 3.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6647 -114.6387 -126.0951 -4.1104 0.5820 2.0839

JOB |

Energies

Energy Value Units
SCF Done: -843.218239047 Eh
Zero-point correction 0.248138 Eh
Thermal correction to Energy 0.263461 Eh
Thermal correction to Enthalpy 0.264405 Eh
Thermal correction to Gibbs Free Energy 0.205557 Eh
Sum of electronic and zero-point Energies -842.970101 Eh
Sum of electronic and thermal Energies -842.954778 Eh
Sum of electronic and thermal Enthalpies -842.953834 Eh
Sum of electronic and thermal Free Energies -843.012682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1376 -3.4790 0.6362 3.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6279 -114.8591 -125.9352 4.1189 -0.7185 2.3020

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