GENERAL INFO

Title: 000140782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72421
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: -386.663534934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0502 -2.1863 0.7549 2.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4224 -57.0675 -53.5472 -3.9878 2.7366 1.2356

JOB |

Energies

Energy Value Units
SCF Done: -386.663529324 Eh
Zero-point correction 0.175271 Eh
Thermal correction to Energy 0.186772 Eh
Thermal correction to Enthalpy 0.187716 Eh
Thermal correction to Gibbs Free Energy 0.136044 Eh
Sum of electronic and zero-point Energies -386.488258 Eh
Sum of electronic and thermal Energies -386.476757 Eh
Sum of electronic and thermal Enthalpies -386.475813 Eh
Sum of electronic and thermal Free Energies -386.527486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0456 -2.1641 0.8224 2.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6961 -56.8581 -53.6362 -3.6961 2.7651 1.3437

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