GENERAL INFO

Title: 000175661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107046
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: -660.302442576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2162 1.0701 2.9223 3.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9870 -97.8559 -105.6417 5.6874 11.0828 -4.9463

JOB |

Energies

Energy Value Units
SCF Done: -660.302384405 Eh
Zero-point correction 0.354046 Eh
Thermal correction to Energy 0.371033 Eh
Thermal correction to Enthalpy 0.371977 Eh
Thermal correction to Gibbs Free Energy 0.306413 Eh
Sum of electronic and zero-point Energies -659.948338 Eh
Sum of electronic and thermal Energies -659.931352 Eh
Sum of electronic and thermal Enthalpies -659.930407 Eh
Sum of electronic and thermal Free Energies -659.995971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2116 -0.0478 -3.1118 3.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8975 -95.5844 -108.0196 -1.3731 12.3537 1.4129

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