GENERAL INFO

Title: 000192798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 5
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: -650.433618664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5638 -1.8683 0.1818 2.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2207 -72.7841 -73.6911 -6.9654 -4.6258 -1.1411

JOB |

Energies

Energy Value Units
SCF Done: -650.433587591 Eh
Zero-point correction 0.210955 Eh
Thermal correction to Energy 0.224968 Eh
Thermal correction to Enthalpy 0.225912 Eh
Thermal correction to Gibbs Free Energy 0.170705 Eh
Sum of electronic and zero-point Energies -650.222633 Eh
Sum of electronic and thermal Energies -650.208620 Eh
Sum of electronic and thermal Enthalpies -650.207676 Eh
Sum of electronic and thermal Free Energies -650.262883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9052 2.2660 -0.1280 2.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9927 -69.3116 -73.5176 -3.5228 5.2161 -0.8062

Report data Creative Commons License
This HTML file Creative Commons License