GENERAL INFO

Title: 000236678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
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: -770.131854878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5379 -1.5564 0.2388 2.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8043 -99.8944 -102.5527 -9.8863 1.9712 0.3162

JOB |

Energies

Energy Value Units
SCF Done: -770.131791490 Eh
Zero-point correction 0.312614 Eh
Thermal correction to Energy 0.329638 Eh
Thermal correction to Enthalpy 0.330582 Eh
Thermal correction to Gibbs Free Energy 0.266278 Eh
Sum of electronic and zero-point Energies -769.819178 Eh
Sum of electronic and thermal Energies -769.802153 Eh
Sum of electronic and thermal Enthalpies -769.801209 Eh
Sum of electronic and thermal Free Energies -769.865514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5152 -1.5624 0.3895 2.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0662 -100.2222 -102.6311 -9.5823 2.8181 0.2025

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