GENERAL INFO

Title: 000092020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60282
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: -690.229902510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5209 -0.0231 0.0183 0.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1270 -82.7106 -98.6226 9.6760 0.1803 0.2382

JOB |

Energies

Energy Value Units
SCF Done: -690.229900940 Eh
Zero-point correction 0.219052 Eh
Thermal correction to Energy 0.232495 Eh
Thermal correction to Enthalpy 0.233439 Eh
Thermal correction to Gibbs Free Energy 0.179555 Eh
Sum of electronic and zero-point Energies -690.010849 Eh
Sum of electronic and thermal Energies -689.997406 Eh
Sum of electronic and thermal Enthalpies -689.996462 Eh
Sum of electronic and thermal Free Energies -690.050346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5209 -0.0223 -0.0196 0.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1637 -82.7229 -98.6266 -9.6741 -0.0134 0.0647

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