GENERAL INFO

Title: 000167519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103393
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: -660.282776488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9371 -1.2969 -1.4023 2.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8952 -97.4731 -101.8522 1.8942 8.8198 0.6205

JOB |

Energies

Energy Value Units
SCF Done: -660.282699554 Eh
Zero-point correction 0.356096 Eh
Thermal correction to Energy 0.371876 Eh
Thermal correction to Enthalpy 0.372820 Eh
Thermal correction to Gibbs Free Energy 0.314340 Eh
Sum of electronic and zero-point Energies -659.926604 Eh
Sum of electronic and thermal Energies -659.910824 Eh
Sum of electronic and thermal Enthalpies -659.909880 Eh
Sum of electronic and thermal Free Energies -659.968360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9575 -1.1016 1.5492 2.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2491 -97.8012 -101.1706 -0.7218 8.8980 -1.0597

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