GENERAL INFO

Title: 000090979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 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: -1036.29671073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6019 -2.6717 1.2296 4.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6181 -136.1576 -140.2626 5.9253 10.7720 -1.5217

JOB |

Energies

Energy Value Units
SCF Done: -1036.29669777 Eh
Zero-point correction 0.336560 Eh
Thermal correction to Energy 0.357944 Eh
Thermal correction to Enthalpy 0.358888 Eh
Thermal correction to Gibbs Free Energy 0.281471 Eh
Sum of electronic and zero-point Energies -1035.960138 Eh
Sum of electronic and thermal Energies -1035.938754 Eh
Sum of electronic and thermal Enthalpies -1035.937810 Eh
Sum of electronic and thermal Free Energies -1036.015227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5781 -2.7565 -1.1062 4.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0414 -136.0442 -140.7031 -5.2067 10.4644 1.7946

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