GENERAL INFO

Title: 000067600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41140
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: -538.238746262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3258 -1.4878 0.0214 1.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7348 -78.1189 -64.8623 -3.0045 0.0844 0.2682

JOB |

Energies

Energy Value Units
SCF Done: -538.238747106 Eh
Zero-point correction 0.207954 Eh
Thermal correction to Energy 0.221329 Eh
Thermal correction to Enthalpy 0.222273 Eh
Thermal correction to Gibbs Free Energy 0.165815 Eh
Sum of electronic and zero-point Energies -538.030793 Eh
Sum of electronic and thermal Energies -538.017418 Eh
Sum of electronic and thermal Enthalpies -538.016474 Eh
Sum of electronic and thermal Free Energies -538.072932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3212 -1.4890 0.0076 1.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7981 -78.1338 -64.8568 3.1307 -0.0090 -0.0163

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