GENERAL INFO

Title: 000133673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -809.398133735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0355 2.3537 0.4883 2.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3831 -105.6702 -109.2953 -3.8928 6.5744 -4.0003

JOB |

Energies

Energy Value Units
SCF Done: -809.398134531 Eh
Zero-point correction 0.338378 Eh
Thermal correction to Energy 0.357694 Eh
Thermal correction to Enthalpy 0.358638 Eh
Thermal correction to Gibbs Free Energy 0.289613 Eh
Sum of electronic and zero-point Energies -809.059757 Eh
Sum of electronic and thermal Energies -809.040440 Eh
Sum of electronic and thermal Enthalpies -809.039496 Eh
Sum of electronic and thermal Free Energies -809.108522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9778 2.3844 0.4575 2.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3884 -105.7048 -109.3393 -3.8599 6.4506 -4.1530

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