GENERAL INFO

Title: 000211707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.212328827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4686 1.5813 0.9297 2.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6013 -109.2432 -104.7711 22.9758 -6.9769 5.0056

JOB |

Energies

Energy Value Units
SCF Done: -808.212361626 Eh
Zero-point correction 0.318115 Eh
Thermal correction to Energy 0.334839 Eh
Thermal correction to Enthalpy 0.335783 Eh
Thermal correction to Gibbs Free Energy 0.274728 Eh
Sum of electronic and zero-point Energies -807.894246 Eh
Sum of electronic and thermal Energies -807.877523 Eh
Sum of electronic and thermal Enthalpies -807.876578 Eh
Sum of electronic and thermal Free Energies -807.937634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4434 -1.6302 0.8830 2.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2763 -110.1924 -105.1384 23.2070 7.5694 -5.5697

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