GENERAL INFO

Title: 000180036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109763
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: -810.501252658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4084 1.3606 -0.0117 5.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5249 -112.1187 -112.0669 3.4880 -0.0118 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -810.501257503 Eh
Zero-point correction 0.358661 Eh
Thermal correction to Energy 0.377138 Eh
Thermal correction to Enthalpy 0.378082 Eh
Thermal correction to Gibbs Free Energy 0.311978 Eh
Sum of electronic and zero-point Energies -810.142597 Eh
Sum of electronic and thermal Energies -810.124120 Eh
Sum of electronic and thermal Enthalpies -810.123176 Eh
Sum of electronic and thermal Free Energies -810.189279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4241 -1.2964 0.0046 5.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0151 -112.2299 -112.0670 -3.1226 -0.0061 -0.0058

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