GENERAL INFO

Title: 000228918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O2
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: -737.812316197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2178 -0.6706 1.5772 2.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1050 -105.5114 -108.5505 -2.3154 9.1737 -2.6243

JOB |

Energies

Energy Value Units
SCF Done: -737.812370032 Eh
Zero-point correction 0.401141 Eh
Thermal correction to Energy 0.421690 Eh
Thermal correction to Enthalpy 0.422634 Eh
Thermal correction to Gibbs Free Energy 0.348499 Eh
Sum of electronic and zero-point Energies -737.411229 Eh
Sum of electronic and thermal Energies -737.390680 Eh
Sum of electronic and thermal Enthalpies -737.389736 Eh
Sum of electronic and thermal Free Energies -737.463871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2289 0.9501 1.4088 2.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2445 -109.3046 -104.8458 6.4741 7.0203 -0.7048

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