GENERAL INFO

Title: 000174846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 1
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: -661.495443852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7852 1.0282 0.6786 2.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4021 -102.5384 -101.0296 -0.8170 -1.9510 -0.9996

JOB |

Energies

Energy Value Units
SCF Done: -661.495420188 Eh
Zero-point correction 0.379922 Eh
Thermal correction to Energy 0.395846 Eh
Thermal correction to Enthalpy 0.396790 Eh
Thermal correction to Gibbs Free Energy 0.337278 Eh
Sum of electronic and zero-point Energies -661.115498 Eh
Sum of electronic and thermal Energies -661.099574 Eh
Sum of electronic and thermal Enthalpies -661.098630 Eh
Sum of electronic and thermal Free Energies -661.158143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7758 1.0984 0.5867 2.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5084 -102.7161 -100.8054 -0.8048 -1.9913 -0.9244

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