GENERAL INFO

Title: 000234946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137845
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: -734.257239492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3447 -0.2235 -1.3308 2.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1476 -104.8010 -101.0693 2.2326 -4.0899 5.0390

JOB |

Energies

Energy Value Units
SCF Done: -734.257281803 Eh
Zero-point correction 0.336016 Eh
Thermal correction to Energy 0.353352 Eh
Thermal correction to Enthalpy 0.354296 Eh
Thermal correction to Gibbs Free Energy 0.289815 Eh
Sum of electronic and zero-point Energies -733.921266 Eh
Sum of electronic and thermal Energies -733.903930 Eh
Sum of electronic and thermal Enthalpies -733.902986 Eh
Sum of electronic and thermal Free Energies -733.967467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3400 0.3062 -1.3222 2.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4068 -103.1760 -102.4686 2.4626 4.4639 -5.0552

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