GENERAL INFO

Title: 000182502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114057
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: -386.700853309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4418 1.5845 -2.4849 2.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8293 -56.4635 -57.5499 -2.5055 4.0172 -0.8907

JOB |

Energies

Energy Value Units
SCF Done: -386.700866069 Eh
Zero-point correction 0.175542 Eh
Thermal correction to Energy 0.185635 Eh
Thermal correction to Enthalpy 0.186579 Eh
Thermal correction to Gibbs Free Energy 0.139475 Eh
Sum of electronic and zero-point Energies -386.525324 Eh
Sum of electronic and thermal Energies -386.515231 Eh
Sum of electronic and thermal Enthalpies -386.514287 Eh
Sum of electronic and thermal Free Energies -386.561392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3669 -2.9572 0.0096 2.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1559 -55.6385 -57.4973 5.1003 -0.9932 0.3557

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