GENERAL INFO

Title: 000095725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 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: -994.726193574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0037 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3878 -132.5131 -143.3432 -9.1809 0.0000 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -994.726189537 Eh
Zero-point correction 0.268892 Eh
Thermal correction to Energy 0.285681 Eh
Thermal correction to Enthalpy 0.286625 Eh
Thermal correction to Gibbs Free Energy 0.223654 Eh
Sum of electronic and zero-point Energies -994.457298 Eh
Sum of electronic and thermal Energies -994.440509 Eh
Sum of electronic and thermal Enthalpies -994.439565 Eh
Sum of electronic and thermal Free Energies -994.502536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0037 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4825 -132.4186 -143.3424 -9.3547 0.0000 0.0012

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