GENERAL INFO

Title: 000096238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64462
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: -386.676748592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1141 -0.0004 -1.2712 2.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7125 -49.0122 -54.5143 0.0027 5.3099 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -386.676742577 Eh
Zero-point correction 0.181091 Eh
Thermal correction to Energy 0.189419 Eh
Thermal correction to Enthalpy 0.190363 Eh
Thermal correction to Gibbs Free Energy 0.148471 Eh
Sum of electronic and zero-point Energies -386.495652 Eh
Sum of electronic and thermal Energies -386.487324 Eh
Sum of electronic and thermal Enthalpies -386.486380 Eh
Sum of electronic and thermal Free Energies -386.528271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0907 0.0001 1.3094 2.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4561 -49.0121 -54.7328 -0.0006 -5.4725 -0.0002

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