GENERAL INFO

Title: 000181557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 3
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: -810.506568414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8087 1.0276 -1.6914 2.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4650 -125.2931 -102.1962 10.0906 4.3767 -2.5741

JOB |

Energies

Energy Value Units
SCF Done: -810.506577565 Eh
Zero-point correction 0.359633 Eh
Thermal correction to Energy 0.379589 Eh
Thermal correction to Enthalpy 0.380533 Eh
Thermal correction to Gibbs Free Energy 0.312825 Eh
Sum of electronic and zero-point Energies -810.146945 Eh
Sum of electronic and thermal Energies -810.126989 Eh
Sum of electronic and thermal Enthalpies -810.126044 Eh
Sum of electronic and thermal Free Energies -810.193753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8053 0.8457 1.7918 2.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5377 -124.5943 -101.8748 -11.1197 2.6061 -1.2605

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