GENERAL INFO

Title: 000189939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 4
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: -883.232852061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6812 0.1159 2.0523 2.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8076 -115.5124 -111.4783 8.4706 2.1130 -0.8083

JOB |

Energies

Energy Value Units
SCF Done: -883.232825319 Eh
Zero-point correction 0.321535 Eh
Thermal correction to Energy 0.339059 Eh
Thermal correction to Enthalpy 0.340004 Eh
Thermal correction to Gibbs Free Energy 0.279018 Eh
Sum of electronic and zero-point Energies -882.911291 Eh
Sum of electronic and thermal Energies -882.893766 Eh
Sum of electronic and thermal Enthalpies -882.892822 Eh
Sum of electronic and thermal Free Energies -882.953807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6718 -0.3593 -2.0322 2.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4730 -116.0605 -111.4320 -8.3891 -1.3589 -0.3916

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