GENERAL INFO

Title: 000238278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145667
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: -734.245994659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7053 0.5626 -0.0991 2.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1997 -97.9837 -101.9722 3.6910 -1.1495 -0.0458

JOB |

Energies

Energy Value Units
SCF Done: -734.245966041 Eh
Zero-point correction 0.336912 Eh
Thermal correction to Energy 0.354038 Eh
Thermal correction to Enthalpy 0.354982 Eh
Thermal correction to Gibbs Free Energy 0.290082 Eh
Sum of electronic and zero-point Energies -733.909054 Eh
Sum of electronic and thermal Energies -733.891928 Eh
Sum of electronic and thermal Enthalpies -733.890984 Eh
Sum of electronic and thermal Free Energies -733.955884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7000 -0.5846 -0.1161 2.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1323 -97.9085 -101.9686 3.5335 1.3951 0.3328

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