GENERAL INFO

Title: 000140197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 1
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: -386.694365136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1899 0.1452 1.4823 1.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1223 -53.9127 -54.3933 3.9599 3.5620 -1.3035

JOB |

Energies

Energy Value Units
SCF Done: -386.694392662 Eh
Zero-point correction 0.181213 Eh
Thermal correction to Energy 0.189212 Eh
Thermal correction to Enthalpy 0.190157 Eh
Thermal correction to Gibbs Free Energy 0.148812 Eh
Sum of electronic and zero-point Energies -386.513180 Eh
Sum of electronic and thermal Energies -386.505180 Eh
Sum of electronic and thermal Enthalpies -386.504236 Eh
Sum of electronic and thermal Free Energies -386.545581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1784 0.0592 1.4895 1.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8872 -54.1088 -54.5544 3.6915 3.6198 -1.3886

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