GENERAL INFO

Title: 000103808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83460
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: -539.446429991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4862 -1.7814 1.3100 4.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2233 -70.6523 -67.4123 -7.3844 6.0968 1.9657

JOB |

Energies

Energy Value Units
SCF Done: -539.446422713 Eh
Zero-point correction 0.231221 Eh
Thermal correction to Energy 0.245016 Eh
Thermal correction to Enthalpy 0.245960 Eh
Thermal correction to Gibbs Free Energy 0.188979 Eh
Sum of electronic and zero-point Energies -539.215202 Eh
Sum of electronic and thermal Energies -539.201407 Eh
Sum of electronic and thermal Enthalpies -539.200462 Eh
Sum of electronic and thermal Free Energies -539.257444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5197 -2.1033 0.4792 4.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5009 -71.1620 -66.4060 -9.1103 2.2427 -0.1261

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