GENERAL INFO

Title: 000231550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O3
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: -539.436747209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2346 -0.1409 0.3595 1.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1170 -64.1733 -70.5699 3.9265 5.2177 -4.0340

JOB |

Energies

Energy Value Units
SCF Done: -539.436715526 Eh
Zero-point correction 0.231041 Eh
Thermal correction to Energy 0.245021 Eh
Thermal correction to Enthalpy 0.245966 Eh
Thermal correction to Gibbs Free Energy 0.187528 Eh
Sum of electronic and zero-point Energies -539.205674 Eh
Sum of electronic and thermal Energies -539.191694 Eh
Sum of electronic and thermal Enthalpies -539.190750 Eh
Sum of electronic and thermal Free Energies -539.249187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2259 0.0098 0.4117 1.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3992 -68.1097 -66.4341 5.7923 -3.1655 5.0709

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