GENERAL INFO

Title: 000134970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -613.419533538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4391 0.8771 1.8245 2.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2155 -73.0886 -77.2750 3.4541 -0.4462 0.2726

JOB |

Energies

Energy Value Units
SCF Done: -613.419538909 Eh
Zero-point correction 0.213194 Eh
Thermal correction to Energy 0.227463 Eh
Thermal correction to Enthalpy 0.228407 Eh
Thermal correction to Gibbs Free Energy 0.168934 Eh
Sum of electronic and zero-point Energies -613.206345 Eh
Sum of electronic and thermal Energies -613.192076 Eh
Sum of electronic and thermal Enthalpies -613.191132 Eh
Sum of electronic and thermal Free Energies -613.250605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4186 0.8810 -1.8275 2.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2161 -73.1085 -77.4315 -3.4372 -0.4360 -0.2349

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