GENERAL INFO

Title: 000181575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106078
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: -386.721686792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9884 -2.1248 -0.5802 5.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0699 -52.6940 -56.8831 -7.9531 -3.0703 1.3118

JOB |

Energies

Energy Value Units
SCF Done: -386.721674783 Eh
Zero-point correction 0.176148 Eh
Thermal correction to Energy 0.187148 Eh
Thermal correction to Enthalpy 0.188092 Eh
Thermal correction to Gibbs Free Energy 0.138672 Eh
Sum of electronic and zero-point Energies -386.545526 Eh
Sum of electronic and thermal Energies -386.534527 Eh
Sum of electronic and thermal Enthalpies -386.533583 Eh
Sum of electronic and thermal Free Energies -386.583002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9574 2.2053 -0.5467 5.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4405 -52.5693 -57.2561 8.7998 -0.9826 -0.2084

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