GENERAL INFO

Title: 000145334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79419
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: -386.711353585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0646 1.2486 -0.0742 1.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7806 -54.3096 -57.1114 2.5584 0.4831 0.0411

JOB |

Energies

Energy Value Units
SCF Done: -386.711350488 Eh
Zero-point correction 0.179018 Eh
Thermal correction to Energy 0.188443 Eh
Thermal correction to Enthalpy 0.189388 Eh
Thermal correction to Gibbs Free Energy 0.145115 Eh
Sum of electronic and zero-point Energies -386.532332 Eh
Sum of electronic and thermal Energies -386.522907 Eh
Sum of electronic and thermal Enthalpies -386.521963 Eh
Sum of electronic and thermal Free Energies -386.566235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0355 1.2476 0.1047 1.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6356 -54.3439 -57.0869 -2.3050 -0.1897 0.3705

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