GENERAL INFO

Title: 000239879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.252196341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4217 -0.7612 0.7389 1.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4456 -103.0476 -109.0072 0.6642 3.3767 -1.5563

JOB |

Energies

Energy Value Units
SCF Done: -734.252141061 Eh
Zero-point correction 0.334996 Eh
Thermal correction to Energy 0.352060 Eh
Thermal correction to Enthalpy 0.353004 Eh
Thermal correction to Gibbs Free Energy 0.288863 Eh
Sum of electronic and zero-point Energies -733.917145 Eh
Sum of electronic and thermal Energies -733.900081 Eh
Sum of electronic and thermal Enthalpies -733.899137 Eh
Sum of electronic and thermal Free Energies -733.963278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3646 0.8232 0.7013 1.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2116 -102.8133 -109.1257 -0.5276 -3.3866 1.6118

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