GENERAL INFO

Title: 000272052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O2
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: -690.234239921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4921 0.3513 -0.3847 1.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5357 -100.2740 -91.4516 -2.0492 -0.6272 0.3106

JOB |

Energies

Energy Value Units
SCF Done: -690.234242634 Eh
Zero-point correction 0.220443 Eh
Thermal correction to Energy 0.233536 Eh
Thermal correction to Enthalpy 0.234480 Eh
Thermal correction to Gibbs Free Energy 0.181278 Eh
Sum of electronic and zero-point Energies -690.013800 Eh
Sum of electronic and thermal Energies -690.000707 Eh
Sum of electronic and thermal Enthalpies -689.999763 Eh
Sum of electronic and thermal Free Energies -690.052965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4956 0.2946 0.4167 1.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9559 -100.0251 -91.3725 3.0554 -1.1236 -0.0468

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