GENERAL INFO

Title: 000289610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O
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: -622.268546039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0554 -2.4739 1.5708 3.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9325 -96.3176 -95.0281 -7.5651 5.1917 3.9983

JOB |

Energies

Energy Value Units
SCF Done: -622.268492800 Eh
Zero-point correction 0.348912 Eh
Thermal correction to Energy 0.364700 Eh
Thermal correction to Enthalpy 0.365644 Eh
Thermal correction to Gibbs Free Energy 0.308157 Eh
Sum of electronic and zero-point Energies -621.919581 Eh
Sum of electronic and thermal Energies -621.903793 Eh
Sum of electronic and thermal Enthalpies -621.902849 Eh
Sum of electronic and thermal Free Energies -621.960336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9679 2.5414 1.5749 3.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6219 -96.7042 -95.1551 -7.7743 -5.2209 -4.2514

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