GENERAL INFO

Title: 000122391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91992
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: -660.320179869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7127 -0.0562 -0.1609 1.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6657 -97.1403 -102.8867 -4.2437 -1.6977 1.7265

JOB |

Energies

Energy Value Units
SCF Done: -660.320118718 Eh
Zero-point correction 0.351066 Eh
Thermal correction to Energy 0.369979 Eh
Thermal correction to Enthalpy 0.370923 Eh
Thermal correction to Gibbs Free Energy 0.303903 Eh
Sum of electronic and zero-point Energies -659.969053 Eh
Sum of electronic and thermal Energies -659.950140 Eh
Sum of electronic and thermal Enthalpies -659.949196 Eh
Sum of electronic and thermal Free Energies -660.016215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7025 0.0380 -0.2465 1.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4319 -97.7586 -102.4681 -3.9633 1.7493 -2.2847

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