GENERAL INFO

Title: 000122543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -660.242450192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0604 -0.9093 0.0182 1.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6045 -100.2960 -98.0384 7.0603 -2.7007 4.3038

JOB |

Energies

Energy Value Units
SCF Done: -660.242306933 Eh
Zero-point correction 0.351761 Eh
Thermal correction to Energy 0.369129 Eh
Thermal correction to Enthalpy 0.370073 Eh
Thermal correction to Gibbs Free Energy 0.308368 Eh
Sum of electronic and zero-point Energies -659.890546 Eh
Sum of electronic and thermal Energies -659.873178 Eh
Sum of electronic and thermal Enthalpies -659.872234 Eh
Sum of electronic and thermal Free Energies -659.933939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0604 0.9072 0.0702 1.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6304 -101.0289 -97.2521 -7.2777 2.0093 3.9899

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