GENERAL INFO

Title: 000136574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -691.913703106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6663 -1.0138 -1.4787 1.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9096 -80.9231 -88.2568 -2.0793 1.3483 1.4115

JOB |

Energies

Energy Value Units
SCF Done: -691.913619175 Eh
Zero-point correction 0.268789 Eh
Thermal correction to Energy 0.285774 Eh
Thermal correction to Enthalpy 0.286718 Eh
Thermal correction to Gibbs Free Energy 0.220508 Eh
Sum of electronic and zero-point Energies -691.644830 Eh
Sum of electronic and thermal Energies -691.627845 Eh
Sum of electronic and thermal Enthalpies -691.626901 Eh
Sum of electronic and thermal Free Energies -691.693111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6962 1.1363 -1.3720 1.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5658 -80.6673 -88.7103 -1.7381 -1.3843 -0.9128

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