GENERAL INFO

Title: 000108387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86032
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: -660.280160982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8530 -1.2038 -1.9194 2.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9786 -101.8118 -96.0290 0.5258 -3.3232 -3.4177

JOB |

Energies

Energy Value Units
SCF Done: -660.280044010 Eh
Zero-point correction 0.350111 Eh
Thermal correction to Energy 0.368717 Eh
Thermal correction to Enthalpy 0.369662 Eh
Thermal correction to Gibbs Free Energy 0.302750 Eh
Sum of electronic and zero-point Energies -659.929933 Eh
Sum of electronic and thermal Energies -659.911327 Eh
Sum of electronic and thermal Enthalpies -659.910382 Eh
Sum of electronic and thermal Free Energies -659.977294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9995 -1.3053 -1.6905 2.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5175 -101.9032 -96.5518 0.4655 -3.0564 -3.0203

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