GENERAL INFO

Title: 000007131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3046
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: -614.108052439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2449 3.3061 -0.0473 3.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7087 -76.2848 -84.0734 -14.4456 -1.0292 -1.2169

JOB |

Energies

Energy Value Units
SCF Done: -614.108036932 Eh
Zero-point correction 0.208085 Eh
Thermal correction to Energy 0.220338 Eh
Thermal correction to Enthalpy 0.221282 Eh
Thermal correction to Gibbs Free Energy 0.168778 Eh
Sum of electronic and zero-point Energies -613.899952 Eh
Sum of electronic and thermal Energies -613.887699 Eh
Sum of electronic and thermal Enthalpies -613.886755 Eh
Sum of electronic and thermal Free Energies -613.939259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2340 3.3001 0.2171 3.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8585 -76.3574 -83.9134 13.7611 -0.1880 2.0708

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