GENERAL INFO

Title: 000219192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129089
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: -808.216552463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0777 2.0083 -0.0705 2.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5416 -108.6776 -105.8804 -9.6477 9.4462 -11.3288

JOB |

Energies

Energy Value Units
SCF Done: -808.216476477 Eh
Zero-point correction 0.315758 Eh
Thermal correction to Energy 0.334108 Eh
Thermal correction to Enthalpy 0.335053 Eh
Thermal correction to Gibbs Free Energy 0.267388 Eh
Sum of electronic and zero-point Energies -807.900719 Eh
Sum of electronic and thermal Energies -807.882368 Eh
Sum of electronic and thermal Enthalpies -807.881424 Eh
Sum of electronic and thermal Free Energies -807.949089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2627 1.8968 -0.0878 2.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7228 -112.0126 -106.3655 -9.1598 10.3781 -9.2667

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