GENERAL INFO

Title: 000101080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81044
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: -539.445062879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7904 0.2983 -3.1240 3.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2272 -65.6337 -75.0867 2.8035 -7.4245 0.3313

JOB |

Energies

Energy Value Units
SCF Done: -539.445045971 Eh
Zero-point correction 0.231617 Eh
Thermal correction to Energy 0.245199 Eh
Thermal correction to Enthalpy 0.246143 Eh
Thermal correction to Gibbs Free Energy 0.189454 Eh
Sum of electronic and zero-point Energies -539.213429 Eh
Sum of electronic and thermal Energies -539.199847 Eh
Sum of electronic and thermal Enthalpies -539.198903 Eh
Sum of electronic and thermal Free Energies -539.255592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8339 -3.1126 -0.0439 3.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0339 -74.2965 -65.9845 7.6566 -1.6857 -0.5221

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