GENERAL INFO

Title: 000092231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60170
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: -660.259733910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3232 0.0631 0.8762 2.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0850 -100.5066 -97.9888 1.6188 3.4350 -1.8180

JOB |

Energies

Energy Value Units
SCF Done: -660.259615981 Eh
Zero-point correction 0.353140 Eh
Thermal correction to Energy 0.369887 Eh
Thermal correction to Enthalpy 0.370831 Eh
Thermal correction to Gibbs Free Energy 0.310615 Eh
Sum of electronic and zero-point Energies -659.906476 Eh
Sum of electronic and thermal Energies -659.889729 Eh
Sum of electronic and thermal Enthalpies -659.888785 Eh
Sum of electronic and thermal Free Energies -659.949000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3161 0.2407 -0.8660 2.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9782 -100.7485 -97.9128 -1.6355 3.2400 2.0111

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