GENERAL INFO

Title: 000137731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -614.079531278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2347 0.0006 -0.0591 1.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6577 -100.2994 -77.2668 0.0074 -2.8580 -0.0173

JOB |

Energies

Energy Value Units
SCF Done: -614.079486180 Eh
Zero-point correction 0.209465 Eh
Thermal correction to Energy 0.220416 Eh
Thermal correction to Enthalpy 0.221360 Eh
Thermal correction to Gibbs Free Energy 0.172055 Eh
Sum of electronic and zero-point Energies -613.870021 Eh
Sum of electronic and thermal Energies -613.859070 Eh
Sum of electronic and thermal Enthalpies -613.858126 Eh
Sum of electronic and thermal Free Energies -613.907431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2357 -0.0002 -0.0243 1.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6200 -100.2997 -77.4289 -0.0099 -2.7625 -0.0044

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