GENERAL INFO

Title: 000178321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -735.282238790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3554 3.2053 -0.5945 4.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5718 -110.9603 -102.5980 -7.0610 -0.4284 4.2521

JOB |

Energies

Energy Value Units
SCF Done: -735.282384868 Eh
Zero-point correction 0.359292 Eh
Thermal correction to Energy 0.375484 Eh
Thermal correction to Enthalpy 0.376428 Eh
Thermal correction to Gibbs Free Energy 0.318608 Eh
Sum of electronic and zero-point Energies -734.923093 Eh
Sum of electronic and thermal Energies -734.906901 Eh
Sum of electronic and thermal Enthalpies -734.905956 Eh
Sum of electronic and thermal Free Energies -734.963777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5770 -3.0591 0.4170 4.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4662 -110.2501 -102.3558 7.5145 0.5149 3.7516

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