GENERAL INFO

Title: 000140939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -659.120470835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4824 0.7945 -2.5729 3.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5808 -100.8744 -98.4076 3.4237 -8.6642 0.2954

JOB |

Energies

Energy Value Units
SCF Done: -659.120439139 Eh
Zero-point correction 0.328315 Eh
Thermal correction to Energy 0.346281 Eh
Thermal correction to Enthalpy 0.347225 Eh
Thermal correction to Gibbs Free Energy 0.282916 Eh
Sum of electronic and zero-point Energies -658.792124 Eh
Sum of electronic and thermal Energies -658.774158 Eh
Sum of electronic and thermal Enthalpies -658.773214 Eh
Sum of electronic and thermal Free Energies -658.837523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2971 -2.8494 0.1363 3.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4242 -100.0867 -100.5352 8.9278 -0.2349 0.7105

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