GENERAL INFO

Title: 000158023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94764
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: -809.415348169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0095 2.9401 0.7742 5.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1623 -110.0830 -108.0867 1.5979 0.3846 -4.1031

JOB |

Energies

Energy Value Units
SCF Done: -809.415234420 Eh
Zero-point correction 0.341945 Eh
Thermal correction to Energy 0.358933 Eh
Thermal correction to Enthalpy 0.359877 Eh
Thermal correction to Gibbs Free Energy 0.298716 Eh
Sum of electronic and zero-point Energies -809.073290 Eh
Sum of electronic and thermal Energies -809.056302 Eh
Sum of electronic and thermal Enthalpies -809.055357 Eh
Sum of electronic and thermal Free Energies -809.116518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5760 -1.6757 0.6606 5.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9743 -109.7132 -108.0552 -2.1686 -0.7944 3.8272

Report data Creative Commons License
This HTML file Creative Commons License