GENERAL INFO

Title: 000226710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O
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: -774.482609516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9130 2.7797 0.0352 4.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5119 -111.8101 -118.7070 -16.9446 -0.2593 -0.5504

JOB |

Energies

Energy Value Units
SCF Done: -774.482591900 Eh
Zero-point correction 0.368661 Eh
Thermal correction to Energy 0.388659 Eh
Thermal correction to Enthalpy 0.389603 Eh
Thermal correction to Gibbs Free Energy 0.320630 Eh
Sum of electronic and zero-point Energies -774.113931 Eh
Sum of electronic and thermal Energies -774.093933 Eh
Sum of electronic and thermal Enthalpies -774.092989 Eh
Sum of electronic and thermal Free Energies -774.161962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9309 -2.7547 0.0060 4.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3027 -111.5303 -118.7037 -17.0405 0.0616 0.2230

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