GENERAL INFO

Title: 000142290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -615.671081316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4864 -0.4808 -1.6866 3.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7002 -76.2006 -75.0420 -5.7761 -3.2712 1.6092

JOB |

Energies

Energy Value Units
SCF Done: -615.671085991 Eh
Zero-point correction 0.254595 Eh
Thermal correction to Energy 0.270610 Eh
Thermal correction to Enthalpy 0.271554 Eh
Thermal correction to Gibbs Free Energy 0.210180 Eh
Sum of electronic and zero-point Energies -615.416491 Eh
Sum of electronic and thermal Energies -615.400476 Eh
Sum of electronic and thermal Enthalpies -615.399532 Eh
Sum of electronic and thermal Free Energies -615.460906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5220 -0.8230 -1.4901 3.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6953 -75.5169 -75.4437 -6.4737 -1.7105 1.5064

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