GENERAL INFO

Title: 000066838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -461.850858560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7924 1.1469 -0.8545 1.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8170 -63.0020 -60.2954 0.1924 0.5594 5.2294

JOB |

Energies

Energy Value Units
SCF Done: -461.850853205 Eh
Zero-point correction 0.180696 Eh
Thermal correction to Energy 0.192526 Eh
Thermal correction to Enthalpy 0.193470 Eh
Thermal correction to Gibbs Free Energy 0.140573 Eh
Sum of electronic and zero-point Energies -461.670157 Eh
Sum of electronic and thermal Energies -461.658327 Eh
Sum of electronic and thermal Enthalpies -461.657383 Eh
Sum of electronic and thermal Free Energies -461.710280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7762 -1.4260 0.1949 1.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8257 -66.8372 -56.5762 0.2026 -0.5236 1.7745

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