GENERAL INFO

Title: 000236038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O4
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: -846.482949725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0124 -2.1019 -0.0510 2.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0069 -106.9232 -105.8959 -0.2439 10.8944 -0.1082

JOB |

Energies

Energy Value Units
SCF Done: -846.482950900 Eh
Zero-point correction 0.334435 Eh
Thermal correction to Energy 0.356035 Eh
Thermal correction to Enthalpy 0.356980 Eh
Thermal correction to Gibbs Free Energy 0.278126 Eh
Sum of electronic and zero-point Energies -846.148516 Eh
Sum of electronic and thermal Energies -846.126916 Eh
Sum of electronic and thermal Enthalpies -846.125971 Eh
Sum of electronic and thermal Free Energies -846.204825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 2.1025 0.0096 2.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5014 -107.1710 -106.3977 0.0479 -10.9810 -0.0594

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