GENERAL INFO

Title: 000067320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41356
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: -660.316053490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5279 -0.8197 0.7382 1.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4116 -98.9035 -101.3152 -1.0243 8.5306 -0.1768

JOB |

Energies

Energy Value Units
SCF Done: -660.316067269 Eh
Zero-point correction 0.352596 Eh
Thermal correction to Energy 0.371100 Eh
Thermal correction to Enthalpy 0.372044 Eh
Thermal correction to Gibbs Free Energy 0.302525 Eh
Sum of electronic and zero-point Energies -659.963471 Eh
Sum of electronic and thermal Energies -659.944967 Eh
Sum of electronic and thermal Enthalpies -659.944023 Eh
Sum of electronic and thermal Free Energies -660.013543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5294 -0.7473 -0.8103 1.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0711 -98.9316 -101.3036 0.4496 8.7873 0.4116

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