GENERAL INFO

Title: 000138105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70463
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: -464.066144570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0622 0.6907 -0.4398 1.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0917 -56.3700 -70.0887 -1.1930 1.2156 -2.6394

JOB |

Energies

Energy Value Units
SCF Done: -464.066132736 Eh
Zero-point correction 0.212470 Eh
Thermal correction to Energy 0.224430 Eh
Thermal correction to Enthalpy 0.225374 Eh
Thermal correction to Gibbs Free Energy 0.173544 Eh
Sum of electronic and zero-point Energies -463.853663 Eh
Sum of electronic and thermal Energies -463.841703 Eh
Sum of electronic and thermal Enthalpies -463.840759 Eh
Sum of electronic and thermal Free Energies -463.892589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0276 0.7645 0.3980 1.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9861 -55.9190 -70.3784 0.9830 1.0910 1.8009

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