GENERAL INFO

Title: 000011450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7210
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: -464.059916698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5081 1.0987 0.0006 1.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0424 -67.4116 -71.0969 -2.7214 0.0010 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -464.059916124 Eh
Zero-point correction 0.212491 Eh
Thermal correction to Energy 0.223783 Eh
Thermal correction to Enthalpy 0.224728 Eh
Thermal correction to Gibbs Free Energy 0.176325 Eh
Sum of electronic and zero-point Energies -463.847425 Eh
Sum of electronic and thermal Energies -463.836133 Eh
Sum of electronic and thermal Enthalpies -463.835189 Eh
Sum of electronic and thermal Free Energies -463.883591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4983 1.1032 0.0000 1.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9954 -67.2789 -71.0970 -2.9650 0.0002 0.0001

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