GENERAL INFO

Title: 000061293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 3
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: -539.446648379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8567 2.2680 0.9515 3.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8982 -72.8750 -67.4502 -2.3573 -1.4993 -1.5536

JOB |

Energies

Energy Value Units
SCF Done: -539.446648658 Eh
Zero-point correction 0.231197 Eh
Thermal correction to Energy 0.244967 Eh
Thermal correction to Enthalpy 0.245911 Eh
Thermal correction to Gibbs Free Energy 0.189276 Eh
Sum of electronic and zero-point Energies -539.215452 Eh
Sum of electronic and thermal Energies -539.201682 Eh
Sum of electronic and thermal Enthalpies -539.200738 Eh
Sum of electronic and thermal Free Energies -539.257372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8524 -2.4059 0.5344 3.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7117 -73.2323 -67.0145 -2.5053 0.7605 0.3083

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