GENERAL INFO

Title: 000112169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88165
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: -621.038534596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0578 -1.9916 -2.3562 3.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1158 -98.1343 -91.6077 -4.5996 -4.5518 -4.3963

JOB |

Energies

Energy Value Units
SCF Done: -621.038566889 Eh
Zero-point correction 0.324745 Eh
Thermal correction to Energy 0.340660 Eh
Thermal correction to Enthalpy 0.341604 Eh
Thermal correction to Gibbs Free Energy 0.283001 Eh
Sum of electronic and zero-point Energies -620.713822 Eh
Sum of electronic and thermal Energies -620.697907 Eh
Sum of electronic and thermal Enthalpies -620.696963 Eh
Sum of electronic and thermal Free Energies -620.755565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1796 2.0199 -2.3262 3.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6219 -98.2768 -91.9661 -4.3285 4.3060 4.5367

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