GENERAL INFO

Title: 000254123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157674
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: -808.200137374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5733 2.3006 -1.9948 3.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4887 -107.4810 -108.4089 2.9824 -0.7092 -1.7912

JOB |

Energies

Energy Value Units
SCF Done: -808.200119887 Eh
Zero-point correction 0.315383 Eh
Thermal correction to Energy 0.334913 Eh
Thermal correction to Enthalpy 0.335857 Eh
Thermal correction to Gibbs Free Energy 0.264367 Eh
Sum of electronic and zero-point Energies -807.884737 Eh
Sum of electronic and thermal Energies -807.865207 Eh
Sum of electronic and thermal Enthalpies -807.864263 Eh
Sum of electronic and thermal Free Energies -807.935753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6120 -2.7377 -1.2853 3.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1016 -107.7492 -109.3236 3.1031 0.1714 1.0221

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