GENERAL INFO

Title: 000191994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -538.242594465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0835 1.6570 1.1029 1.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4449 -69.1368 -66.3042 0.9631 3.8169 0.9104

JOB |

Energies

Energy Value Units
SCF Done: -538.242546078 Eh
Zero-point correction 0.212020 Eh
Thermal correction to Energy 0.223308 Eh
Thermal correction to Enthalpy 0.224252 Eh
Thermal correction to Gibbs Free Energy 0.173076 Eh
Sum of electronic and zero-point Energies -538.030526 Eh
Sum of electronic and thermal Energies -538.019239 Eh
Sum of electronic and thermal Enthalpies -538.018294 Eh
Sum of electronic and thermal Free Energies -538.069470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0885 -1.6432 -1.1228 1.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4912 -69.3500 -67.4871 -1.1296 -2.6733 0.4547

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