GENERAL INFO

Title: 000020498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -500.176796667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1049 2.0047 -0.5239 2.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7964 -63.5192 -61.6974 -7.8250 -6.0916 -1.8740

JOB |

Energies

Energy Value Units
SCF Done: -500.176787538 Eh
Zero-point correction 0.202053 Eh
Thermal correction to Energy 0.214262 Eh
Thermal correction to Enthalpy 0.215206 Eh
Thermal correction to Gibbs Free Energy 0.162173 Eh
Sum of electronic and zero-point Energies -499.974734 Eh
Sum of electronic and thermal Energies -499.962526 Eh
Sum of electronic and thermal Enthalpies -499.961582 Eh
Sum of electronic and thermal Free Energies -500.014614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1011 -1.9932 0.5803 2.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1676 -63.7590 -61.6101 8.2220 5.7696 -1.8162

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