GENERAL INFO

Title: 000042730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -808.167296311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2183 -0.8563 0.2041 2.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8402 -104.9799 -109.5778 -8.0627 1.2843 3.1562

JOB |

Energies

Energy Value Units
SCF Done: -808.167286936 Eh
Zero-point correction 0.314787 Eh
Thermal correction to Energy 0.332759 Eh
Thermal correction to Enthalpy 0.333703 Eh
Thermal correction to Gibbs Free Energy 0.267349 Eh
Sum of electronic and zero-point Energies -807.852500 Eh
Sum of electronic and thermal Energies -807.834528 Eh
Sum of electronic and thermal Enthalpies -807.833584 Eh
Sum of electronic and thermal Free Energies -807.899938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2164 0.8073 -0.3658 2.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8476 -103.9385 -110.6386 7.4217 -2.9012 1.8758

Report data Creative Commons License
This HTML file Creative Commons License