GENERAL INFO

Title: 000219519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O
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: -624.645676467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2143 1.3763 2.5809 2.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6616 -98.8368 -101.4857 -0.0959 0.1011 -5.3500

JOB |

Energies

Energy Value Units
SCF Done: -624.645708196 Eh
Zero-point correction 0.388177 Eh
Thermal correction to Energy 0.407975 Eh
Thermal correction to Enthalpy 0.408919 Eh
Thermal correction to Gibbs Free Energy 0.341042 Eh
Sum of electronic and zero-point Energies -624.257531 Eh
Sum of electronic and thermal Energies -624.237733 Eh
Sum of electronic and thermal Enthalpies -624.236789 Eh
Sum of electronic and thermal Free Energies -624.304666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3730 -1.1543 -2.6707 2.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7380 -97.9246 -102.2656 0.5239 0.5627 -4.9825

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