GENERAL INFO

Title: 000284302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180086
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: -657.890298615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6275 -0.2410 -1.5502 1.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6574 -91.7584 -100.3547 -0.6076 1.7978 -0.8735

JOB |

Energies

Energy Value Units
SCF Done: -657.890263620 Eh
Zero-point correction 0.309163 Eh
Thermal correction to Energy 0.325372 Eh
Thermal correction to Enthalpy 0.326317 Eh
Thermal correction to Gibbs Free Energy 0.265127 Eh
Sum of electronic and zero-point Energies -657.581100 Eh
Sum of electronic and thermal Energies -657.564891 Eh
Sum of electronic and thermal Enthalpies -657.563947 Eh
Sum of electronic and thermal Free Energies -657.625137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6177 -0.6015 1.4523 1.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7011 -93.1744 -98.5485 1.3907 -1.1575 3.2068

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