GENERAL INFO

Title: 000019994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -464.061566453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8813 -0.7204 -0.6116 2.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0765 -57.7980 -70.2745 -0.4640 -0.8255 3.1432

JOB |

Energies

Energy Value Units
SCF Done: -464.061555477 Eh
Zero-point correction 0.213474 Eh
Thermal correction to Energy 0.224890 Eh
Thermal correction to Enthalpy 0.225834 Eh
Thermal correction to Gibbs Free Energy 0.175376 Eh
Sum of electronic and zero-point Energies -463.848082 Eh
Sum of electronic and thermal Energies -463.836665 Eh
Sum of electronic and thermal Enthalpies -463.835721 Eh
Sum of electronic and thermal Free Energies -463.886180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8663 -0.7780 0.5867 2.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6833 -57.5946 -70.5228 0.0450 -0.6822 -2.5331

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