GENERAL INFO

Title: 000073851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43088
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: -690.233514393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6313 0.1296 4.2261 4.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2288 -90.8090 -91.3985 -1.6570 0.6817 4.4231

JOB |

Energies

Energy Value Units
SCF Done: -690.233511555 Eh
Zero-point correction 0.217731 Eh
Thermal correction to Energy 0.231930 Eh
Thermal correction to Enthalpy 0.232874 Eh
Thermal correction to Gibbs Free Energy 0.175628 Eh
Sum of electronic and zero-point Energies -690.015780 Eh
Sum of electronic and thermal Energies -690.001582 Eh
Sum of electronic and thermal Enthalpies -690.000638 Eh
Sum of electronic and thermal Free Energies -690.057883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3023 4.1758 1.1863 4.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2673 -88.0673 -94.1737 1.2156 0.5325 -4.0688

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