GENERAL INFO

Title: 000092610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59881
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: -621.028146821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6897 2.6662 1.7469 3.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1676 -90.8141 -94.3468 2.4719 0.5677 -1.0763

JOB |

Energies

Energy Value Units
SCF Done: -621.028174430 Eh
Zero-point correction 0.322598 Eh
Thermal correction to Energy 0.339627 Eh
Thermal correction to Enthalpy 0.340571 Eh
Thermal correction to Gibbs Free Energy 0.277111 Eh
Sum of electronic and zero-point Energies -620.705577 Eh
Sum of electronic and thermal Energies -620.688548 Eh
Sum of electronic and thermal Enthalpies -620.687604 Eh
Sum of electronic and thermal Free Energies -620.751064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5069 2.7797 1.7372 3.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9485 -90.9589 -94.7110 2.4829 0.6133 -1.4516

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