GENERAL INFO

Title: 000109262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -620.949412179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2204 0.6101 1.4676 3.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2139 -95.8359 -91.1266 5.8676 -4.6222 -0.8824

JOB |

Energies

Energy Value Units
SCF Done: -620.949459150 Eh
Zero-point correction 0.323349 Eh
Thermal correction to Energy 0.339116 Eh
Thermal correction to Enthalpy 0.340060 Eh
Thermal correction to Gibbs Free Energy 0.282399 Eh
Sum of electronic and zero-point Energies -620.626111 Eh
Sum of electronic and thermal Energies -620.610344 Eh
Sum of electronic and thermal Enthalpies -620.609399 Eh
Sum of electronic and thermal Free Energies -620.667060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3090 -0.1075 1.3904 3.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0010 -98.4036 -91.0296 7.4014 5.1912 -0.6300

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