GENERAL INFO

Title: 000103210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83807
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: -621.032116473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9794 0.9348 1.3561 4.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1485 -89.0457 -94.0366 7.0913 6.0836 0.1180

JOB |

Energies

Energy Value Units
SCF Done: -621.032106552 Eh
Zero-point correction 0.321293 Eh
Thermal correction to Energy 0.339166 Eh
Thermal correction to Enthalpy 0.340110 Eh
Thermal correction to Gibbs Free Energy 0.274677 Eh
Sum of electronic and zero-point Energies -620.710814 Eh
Sum of electronic and thermal Energies -620.692941 Eh
Sum of electronic and thermal Enthalpies -620.691997 Eh
Sum of electronic and thermal Free Energies -620.757429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9861 0.8957 1.3623 4.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5325 -88.7181 -94.2093 6.6798 6.1931 0.0654

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