GENERAL INFO

Title: 000251340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O
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: -660.312217580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3945 2.1529 -0.1482 2.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3565 -110.8455 -96.1086 0.1120 0.0088 5.8518

JOB |

Energies

Energy Value Units
SCF Done: -660.312137682 Eh
Zero-point correction 0.351973 Eh
Thermal correction to Energy 0.369888 Eh
Thermal correction to Enthalpy 0.370832 Eh
Thermal correction to Gibbs Free Energy 0.306083 Eh
Sum of electronic and zero-point Energies -659.960165 Eh
Sum of electronic and thermal Energies -659.942250 Eh
Sum of electronic and thermal Enthalpies -659.941305 Eh
Sum of electronic and thermal Free Energies -660.006055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3767 2.0925 0.5390 2.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2630 -108.2606 -98.6880 0.2848 0.1296 -8.0910

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