GENERAL INFO

Title: 000155361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -622.223560608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9142 0.0636 0.0562 1.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4817 -91.8171 -92.3445 -3.2294 -2.2737 0.6356

JOB |

Energies

Energy Value Units
SCF Done: -622.223537265 Eh
Zero-point correction 0.344626 Eh
Thermal correction to Energy 0.362539 Eh
Thermal correction to Enthalpy 0.363483 Eh
Thermal correction to Gibbs Free Energy 0.299725 Eh
Sum of electronic and zero-point Energies -621.878911 Eh
Sum of electronic and thermal Energies -621.860999 Eh
Sum of electronic and thermal Enthalpies -621.860055 Eh
Sum of electronic and thermal Free Energies -621.923812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9093 0.1638 0.0559 1.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9014 -92.1424 -92.3893 -3.9112 -2.2733 0.4999

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