GENERAL INFO

Title: 000069757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -690.243852412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1405 -1.7585 -0.0018 2.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6100 -94.1914 -89.2402 -10.2540 -0.0099 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -690.243854022 Eh
Zero-point correction 0.218809 Eh
Thermal correction to Energy 0.231986 Eh
Thermal correction to Enthalpy 0.232930 Eh
Thermal correction to Gibbs Free Energy 0.177838 Eh
Sum of electronic and zero-point Energies -690.025045 Eh
Sum of electronic and thermal Energies -690.011868 Eh
Sum of electronic and thermal Enthalpies -690.010924 Eh
Sum of electronic and thermal Free Energies -690.066016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1182 -1.7728 0.0052 2.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0218 -94.5466 -89.2403 -9.8091 0.0272 0.0315

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