GENERAL INFO

Title: 000012384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 4
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: -575.292479156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9448 0.7500 -3.0047 3.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8422 -59.5780 -66.9889 -5.1918 4.7481 2.0279

JOB |

Energies

Energy Value Units
SCF Done: -575.292478959 Eh
Zero-point correction 0.205967 Eh
Thermal correction to Energy 0.219193 Eh
Thermal correction to Enthalpy 0.220137 Eh
Thermal correction to Gibbs Free Energy 0.162792 Eh
Sum of electronic and zero-point Energies -575.086512 Eh
Sum of electronic and thermal Energies -575.073286 Eh
Sum of electronic and thermal Enthalpies -575.072342 Eh
Sum of electronic and thermal Free Energies -575.129686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8334 0.6877 3.0884 3.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9152 -59.4172 -67.5949 5.0322 5.1159 -2.0154

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