GENERAL INFO

Title: 000285110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178292
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: -657.918018000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9831 2.9603 -0.0384 4.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0028 -97.1063 -100.5878 -4.5561 0.0357 -0.1106

JOB |

Energies

Energy Value Units
SCF Done: -657.918017862 Eh
Zero-point correction 0.306337 Eh
Thermal correction to Energy 0.323288 Eh
Thermal correction to Enthalpy 0.324232 Eh
Thermal correction to Gibbs Free Energy 0.258861 Eh
Sum of electronic and zero-point Energies -657.611681 Eh
Sum of electronic and thermal Energies -657.594730 Eh
Sum of electronic and thermal Enthalpies -657.593786 Eh
Sum of electronic and thermal Free Energies -657.659157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9861 -2.9576 -0.0006 4.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6169 -97.3667 -100.5902 -4.0210 -0.0613 -0.0319

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