GENERAL INFO

Title: 000106777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86355
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: -621.015424332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3010 -2.1842 -1.2667 2.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9461 -99.8771 -90.2286 -5.9605 -4.8995 -1.9834

JOB |

Energies

Energy Value Units
SCF Done: -621.015450226 Eh
Zero-point correction 0.322687 Eh
Thermal correction to Energy 0.339857 Eh
Thermal correction to Enthalpy 0.340801 Eh
Thermal correction to Gibbs Free Energy 0.276085 Eh
Sum of electronic and zero-point Energies -620.692763 Eh
Sum of electronic and thermal Energies -620.675594 Eh
Sum of electronic and thermal Enthalpies -620.674649 Eh
Sum of electronic and thermal Free Energies -620.739365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3189 -2.2568 -1.1112 2.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8391 -100.0158 -90.1707 -6.2285 -4.4646 -1.4665

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