GENERAL INFO

Title: 000081323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50069
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: -659.057677704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5004 -2.6926 1.1054 2.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1113 -102.5163 -96.3400 -5.2941 1.1494 1.7222

JOB |

Energies

Energy Value Units
SCF Done: -659.057765038 Eh
Zero-point correction 0.328551 Eh
Thermal correction to Energy 0.346340 Eh
Thermal correction to Enthalpy 0.347284 Eh
Thermal correction to Gibbs Free Energy 0.283134 Eh
Sum of electronic and zero-point Energies -658.729214 Eh
Sum of electronic and thermal Energies -658.711425 Eh
Sum of electronic and thermal Enthalpies -658.710481 Eh
Sum of electronic and thermal Free Energies -658.774631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7285 -2.5572 -1.2871 2.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9896 -101.0673 -96.7166 5.9404 1.8849 -1.9714

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