GENERAL INFO

Title: 000292267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O3
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: -810.567412977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3315 0.6261 -0.8002 2.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1909 -106.3484 -115.7630 -4.9517 11.1086 2.7285

JOB |

Energies

Energy Value Units
SCF Done: -810.567433337 Eh
Zero-point correction 0.364016 Eh
Thermal correction to Energy 0.381795 Eh
Thermal correction to Enthalpy 0.382739 Eh
Thermal correction to Gibbs Free Energy 0.320663 Eh
Sum of electronic and zero-point Energies -810.203417 Eh
Sum of electronic and thermal Energies -810.185638 Eh
Sum of electronic and thermal Enthalpies -810.184694 Eh
Sum of electronic and thermal Free Energies -810.246770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2999 0.7232 0.8103 2.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5989 -106.7828 -115.8641 4.8692 10.8114 -3.2945

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