GENERAL INFO

Title: 000052219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 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: -1073.21639923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5703 0.9611 0.0868 1.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1972 -129.6828 -163.4447 -7.9373 1.2234 6.4504

JOB |

Energies

Energy Value Units
SCF Done: -1073.21640150 Eh
Zero-point correction 0.324915 Eh
Thermal correction to Energy 0.344121 Eh
Thermal correction to Enthalpy 0.345065 Eh
Thermal correction to Gibbs Free Energy 0.278118 Eh
Sum of electronic and zero-point Energies -1072.891487 Eh
Sum of electronic and thermal Energies -1072.872281 Eh
Sum of electronic and thermal Enthalpies -1072.871336 Eh
Sum of electronic and thermal Free Energies -1072.938284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5711 0.9603 0.0804 1.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6611 -129.6744 -163.4521 -7.8037 1.4405 6.3794

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