GENERAL INFO

Title: 000202333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -501.329783564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0997 1.8158 -0.0449 1.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7748 -63.6266 -62.0554 -16.5389 0.4844 0.1176

JOB |

Energies

Energy Value Units
SCF Done: -501.329787517 Eh
Zero-point correction 0.225418 Eh
Thermal correction to Energy 0.239025 Eh
Thermal correction to Enthalpy 0.239969 Eh
Thermal correction to Gibbs Free Energy 0.183300 Eh
Sum of electronic and zero-point Energies -501.104369 Eh
Sum of electronic and thermal Energies -501.090762 Eh
Sum of electronic and thermal Enthalpies -501.089818 Eh
Sum of electronic and thermal Free Energies -501.146487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1138 1.8155 -0.0145 1.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5184 -63.9324 -62.0498 16.4366 -0.0240 -0.0071

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