GENERAL INFO

Title: 000085339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 2
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: -734.293141723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2292 2.3727 0.0004 2.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0370 -102.1110 -106.1798 7.6226 -0.0011 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -734.293148136 Eh
Zero-point correction 0.333043 Eh
Thermal correction to Energy 0.351789 Eh
Thermal correction to Enthalpy 0.352733 Eh
Thermal correction to Gibbs Free Energy 0.287361 Eh
Sum of electronic and zero-point Energies -733.960105 Eh
Sum of electronic and thermal Energies -733.941360 Eh
Sum of electronic and thermal Enthalpies -733.940415 Eh
Sum of electronic and thermal Free Energies -734.005787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1740 -2.4004 0.0004 2.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7149 -102.8163 -106.1797 7.6596 0.0011 0.0018

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