GENERAL INFO

Title: 000159793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 7
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: -760.293460039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7794 -0.7446 -0.6069 1.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0413 -78.0500 -75.3337 -14.8400 2.1325 -1.9015

JOB |

Energies

Energy Value Units
SCF Done: -760.293452467 Eh
Zero-point correction 0.168601 Eh
Thermal correction to Energy 0.183126 Eh
Thermal correction to Enthalpy 0.184071 Eh
Thermal correction to Gibbs Free Energy 0.126193 Eh
Sum of electronic and zero-point Energies -760.124852 Eh
Sum of electronic and thermal Energies -760.110326 Eh
Sum of electronic and thermal Enthalpies -760.109382 Eh
Sum of electronic and thermal Free Energies -760.167260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7565 -0.2464 -0.9470 1.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9768 -76.0501 -78.4962 -12.8135 -7.1908 -2.2303

Report data Creative Commons License
This HTML file Creative Commons License