GENERAL INFO

Title: 000179115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110310
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: -690.228016234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7116 2.5807 0.2150 3.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7867 -86.2130 -98.4831 -8.2860 -4.7909 4.3295

JOB |

Energies

Energy Value Units
SCF Done: -690.228004889 Eh
Zero-point correction 0.220490 Eh
Thermal correction to Energy 0.233381 Eh
Thermal correction to Enthalpy 0.234325 Eh
Thermal correction to Gibbs Free Energy 0.181469 Eh
Sum of electronic and zero-point Energies -690.007515 Eh
Sum of electronic and thermal Energies -689.994624 Eh
Sum of electronic and thermal Enthalpies -689.993680 Eh
Sum of electronic and thermal Free Energies -690.046536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7244 2.5665 -0.2228 3.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8118 -85.8804 -98.7851 7.9114 -4.5023 -4.0010

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