GENERAL INFO

Title: 000219319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.279726284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3492 0.1335 -1.4697 1.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9251 -94.4794 -111.8704 1.8266 4.7388 -2.1630

JOB |

Energies

Energy Value Units
SCF Done: -734.279677736 Eh
Zero-point correction 0.334923 Eh
Thermal correction to Energy 0.353367 Eh
Thermal correction to Enthalpy 0.354311 Eh
Thermal correction to Gibbs Free Energy 0.287281 Eh
Sum of electronic and zero-point Energies -733.944755 Eh
Sum of electronic and thermal Energies -733.926310 Eh
Sum of electronic and thermal Enthalpies -733.925366 Eh
Sum of electronic and thermal Free Energies -733.992397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3759 -0.1759 -1.4585 1.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7976 -94.4616 -112.1551 1.7800 -4.1949 1.8474

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