GENERAL INFO

Title: 000118027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93225
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: -461.886340273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3670 -0.8031 1.1369 5.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5415 -62.8635 -57.5176 0.1473 -2.1024 0.2297

JOB |

Energies

Energy Value Units
SCF Done: -461.886314317 Eh
Zero-point correction 0.181451 Eh
Thermal correction to Energy 0.192225 Eh
Thermal correction to Enthalpy 0.193169 Eh
Thermal correction to Gibbs Free Energy 0.145897 Eh
Sum of electronic and zero-point Energies -461.704863 Eh
Sum of electronic and thermal Energies -461.694089 Eh
Sum of electronic and thermal Enthalpies -461.693145 Eh
Sum of electronic and thermal Free Energies -461.740417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3677 -1.0236 -0.9417 5.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7487 -62.8873 -57.2997 -0.6339 -1.4236 -0.1604

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