GENERAL INFO

Title: 000095599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60850
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: -660.309147803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1195 -1.6124 -2.1686 2.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9657 -98.3683 -103.8667 2.6149 3.1113 -3.8599

JOB |

Energies

Energy Value Units
SCF Done: -660.309124240 Eh
Zero-point correction 0.352984 Eh
Thermal correction to Energy 0.370215 Eh
Thermal correction to Enthalpy 0.371160 Eh
Thermal correction to Gibbs Free Energy 0.309489 Eh
Sum of electronic and zero-point Energies -659.956140 Eh
Sum of electronic and thermal Energies -659.938909 Eh
Sum of electronic and thermal Enthalpies -659.937965 Eh
Sum of electronic and thermal Free Energies -659.999636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1302 1.5706 -2.1936 2.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9903 -98.0343 -104.0832 2.5630 -3.0347 3.6434

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