GENERAL INFO

Title: 000167807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -614.566047577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2141 -1.4979 0.4395 1.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0109 -77.1349 -75.2180 -10.4435 -2.3705 0.2902

JOB |

Energies

Energy Value Units
SCF Done: -614.566068583 Eh
Zero-point correction 0.236723 Eh
Thermal correction to Energy 0.250288 Eh
Thermal correction to Enthalpy 0.251232 Eh
Thermal correction to Gibbs Free Energy 0.196955 Eh
Sum of electronic and zero-point Energies -614.329345 Eh
Sum of electronic and thermal Energies -614.315780 Eh
Sum of electronic and thermal Enthalpies -614.314836 Eh
Sum of electronic and thermal Free Energies -614.369113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2943 1.5283 -0.2463 1.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9691 -78.1960 -75.1673 9.4051 3.6509 -0.2043

Report data Creative Commons License
This HTML file Creative Commons License