GENERAL INFO

Title: 000021685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -621.067710911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8949 -0.1664 -0.1189 1.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6322 -96.4050 -90.2227 1.4543 3.5141 -0.3580

JOB |

Energies

Energy Value Units
SCF Done: -621.067634972 Eh
Zero-point correction 0.323672 Eh
Thermal correction to Energy 0.340188 Eh
Thermal correction to Enthalpy 0.341132 Eh
Thermal correction to Gibbs Free Energy 0.279123 Eh
Sum of electronic and zero-point Energies -620.743963 Eh
Sum of electronic and thermal Energies -620.727447 Eh
Sum of electronic and thermal Enthalpies -620.726503 Eh
Sum of electronic and thermal Free Energies -620.788512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8989 -0.0276 0.1549 1.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5457 -93.8812 -92.8671 1.0563 3.4131 3.0962

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