GENERAL INFO

Title: 000091195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59220
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: -464.019811599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6319 3.6974 -0.4834 4.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3492 -71.6125 -66.5881 -3.6900 0.6856 0.5018

JOB |

Energies

Energy Value Units
SCF Done: -464.019763396 Eh
Zero-point correction 0.211487 Eh
Thermal correction to Energy 0.223045 Eh
Thermal correction to Enthalpy 0.223990 Eh
Thermal correction to Gibbs Free Energy 0.174932 Eh
Sum of electronic and zero-point Energies -463.808277 Eh
Sum of electronic and thermal Energies -463.796718 Eh
Sum of electronic and thermal Enthalpies -463.795774 Eh
Sum of electronic and thermal Free Energies -463.844832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6226 -3.7211 0.3235 4.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1051 -71.8073 -66.6368 -3.6216 0.0494 0.9905

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