GENERAL INFO

Title: 000132518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74694
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: -650.436743961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0653 0.6287 -1.3109 1.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5552 -74.0019 -72.8055 1.0221 -5.5422 2.6282

JOB |

Energies

Energy Value Units
SCF Done: -650.436748307 Eh
Zero-point correction 0.213603 Eh
Thermal correction to Energy 0.226999 Eh
Thermal correction to Enthalpy 0.227943 Eh
Thermal correction to Gibbs Free Energy 0.173999 Eh
Sum of electronic and zero-point Energies -650.223146 Eh
Sum of electronic and thermal Energies -650.209749 Eh
Sum of electronic and thermal Enthalpies -650.208805 Eh
Sum of electronic and thermal Free Energies -650.262749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0373 0.6560 1.2987 1.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2099 -73.7697 -72.3538 -1.9015 -5.9882 -1.9705

Report data Creative Commons License
This HTML file Creative Commons License