GENERAL INFO

Title: 000109167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85533
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: -660.265632861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1240 -2.6949 0.8455 2.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4484 -103.7601 -96.5432 10.1607 -2.0697 0.1603

JOB |

Energies

Energy Value Units
SCF Done: -660.265604548 Eh
Zero-point correction 0.349226 Eh
Thermal correction to Energy 0.367971 Eh
Thermal correction to Enthalpy 0.368916 Eh
Thermal correction to Gibbs Free Energy 0.302839 Eh
Sum of electronic and zero-point Energies -659.916379 Eh
Sum of electronic and thermal Energies -659.897633 Eh
Sum of electronic and thermal Enthalpies -659.896689 Eh
Sum of electronic and thermal Free Energies -659.962765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0413 -2.7544 -0.6347 2.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0352 -103.5088 -96.4773 -10.4625 -1.2592 0.6573

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