GENERAL INFO

Title: 000034805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26900
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: -386.710368707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7438 -2.7488 1.0894 3.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3138 -58.5321 -54.0225 8.9818 -5.2239 1.5163

JOB |

Energies

Energy Value Units
SCF Done: -386.710371258 Eh
Zero-point correction 0.175492 Eh
Thermal correction to Energy 0.186679 Eh
Thermal correction to Enthalpy 0.187623 Eh
Thermal correction to Gibbs Free Energy 0.137372 Eh
Sum of electronic and zero-point Energies -386.534879 Eh
Sum of electronic and thermal Energies -386.523693 Eh
Sum of electronic and thermal Enthalpies -386.522748 Eh
Sum of electronic and thermal Free Energies -386.573000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6815 -2.8773 0.8229 3.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0278 -59.2527 -53.7876 9.3367 -4.4241 1.2145

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