GENERAL INFO

Title: 000275631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O
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: -619.831601010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4139 -1.4612 -0.6837 1.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2092 -90.5869 -87.3982 3.9237 2.1307 -0.1134

JOB |

Energies

Energy Value Units
SCF Done: -619.831607477 Eh
Zero-point correction 0.300902 Eh
Thermal correction to Energy 0.316948 Eh
Thermal correction to Enthalpy 0.317892 Eh
Thermal correction to Gibbs Free Energy 0.259456 Eh
Sum of electronic and zero-point Energies -619.530706 Eh
Sum of electronic and thermal Energies -619.514660 Eh
Sum of electronic and thermal Enthalpies -619.513716 Eh
Sum of electronic and thermal Free Energies -619.572151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3776 -1.5990 -0.2715 1.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9230 -90.7467 -87.5329 4.0921 1.0004 0.7034

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