GENERAL INFO

Title: 000164879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104091
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: -808.174226047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2012 -0.9293 -0.8619 3.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1636 -108.5138 -105.8557 -28.0602 -21.0543 -3.2955

JOB |

Energies

Energy Value Units
SCF Done: -808.174210606 Eh
Zero-point correction 0.315811 Eh
Thermal correction to Energy 0.334111 Eh
Thermal correction to Enthalpy 0.335055 Eh
Thermal correction to Gibbs Free Energy 0.267628 Eh
Sum of electronic and zero-point Energies -807.858400 Eh
Sum of electronic and thermal Energies -807.840100 Eh
Sum of electronic and thermal Enthalpies -807.839155 Eh
Sum of electronic and thermal Free Energies -807.906583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1874 1.0478 0.7730 3.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9843 -109.8374 -105.3369 30.4654 18.2792 -3.2638

Report data Creative Commons License
This HTML file Creative Commons License