GENERAL INFO

Title: 000062368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44367
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: -614.127632225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2239 5.3561 0.0747 5.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6195 -88.8251 -84.6502 2.9071 -1.3896 0.5648

JOB |

Energies

Energy Value Units
SCF Done: -614.127636094 Eh
Zero-point correction 0.206946 Eh
Thermal correction to Energy 0.219620 Eh
Thermal correction to Enthalpy 0.220565 Eh
Thermal correction to Gibbs Free Energy 0.166712 Eh
Sum of electronic and zero-point Energies -613.920690 Eh
Sum of electronic and thermal Energies -613.908016 Eh
Sum of electronic and thermal Enthalpies -613.907072 Eh
Sum of electronic and thermal Free Energies -613.960924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2044 -5.3573 -0.0339 5.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5771 -88.7709 -84.6474 -3.9596 1.4731 0.6324

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