GENERAL INFO

Title: 000008923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -694.206612676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2456 0.3710 -0.0239 0.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1979 -87.8756 -86.2369 14.8703 -0.1203 -0.0340

JOB |

Energies

Energy Value Units
SCF Done: -694.206613050 Eh
Zero-point correction 0.312832 Eh
Thermal correction to Energy 0.331975 Eh
Thermal correction to Enthalpy 0.332919 Eh
Thermal correction to Gibbs Free Energy 0.261392 Eh
Sum of electronic and zero-point Energies -693.893781 Eh
Sum of electronic and thermal Energies -693.874638 Eh
Sum of electronic and thermal Enthalpies -693.873694 Eh
Sum of electronic and thermal Free Energies -693.945221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2450 -0.3714 0.0239 0.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1469 -87.9244 -86.2371 -14.8433 0.0903 -0.0180

Report data Creative Commons License
This HTML file Creative Commons License