GENERAL INFO

Title: 000013612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9900
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: -386.742930645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8709 2.4372 -0.2725 3.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0928 -54.7604 -54.6500 8.2681 -0.7029 0.9150

JOB |

Energies

Energy Value Units
SCF Done: -386.742900772 Eh
Zero-point correction 0.180026 Eh
Thermal correction to Energy 0.189155 Eh
Thermal correction to Enthalpy 0.190099 Eh
Thermal correction to Gibbs Free Energy 0.145800 Eh
Sum of electronic and zero-point Energies -386.562874 Eh
Sum of electronic and thermal Energies -386.553746 Eh
Sum of electronic and thermal Enthalpies -386.552802 Eh
Sum of electronic and thermal Free Energies -386.597101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8156 -2.5159 0.0407 3.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8251 -55.3641 -54.5402 8.5097 -0.3114 -0.1159

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