GENERAL INFO

Title: 000232549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O
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: -657.943444201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5335 -2.6762 0.2621 3.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6793 -96.9460 -98.7773 -5.9991 0.1128 0.2208

JOB |

Energies

Energy Value Units
SCF Done: -657.943432661 Eh
Zero-point correction 0.310078 Eh
Thermal correction to Energy 0.325903 Eh
Thermal correction to Enthalpy 0.326847 Eh
Thermal correction to Gibbs Free Energy 0.266182 Eh
Sum of electronic and zero-point Energies -657.633355 Eh
Sum of electronic and thermal Energies -657.617530 Eh
Sum of electronic and thermal Enthalpies -657.616586 Eh
Sum of electronic and thermal Free Energies -657.677251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5255 2.6796 0.3040 3.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3697 -96.7101 -98.8473 -5.7018 0.0494 -0.8987

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