GENERAL INFO

Title: 000041958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 3
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: -460.922643258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4637 2.9563 -0.0216 2.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1637 -60.0994 -53.8985 -2.1002 0.0107 -0.0258

JOB |

Energies

Energy Value Units
SCF Done: -460.922644703 Eh
Zero-point correction 0.174997 Eh
Thermal correction to Energy 0.186221 Eh
Thermal correction to Enthalpy 0.187165 Eh
Thermal correction to Gibbs Free Energy 0.136160 Eh
Sum of electronic and zero-point Energies -460.747648 Eh
Sum of electronic and thermal Energies -460.736424 Eh
Sum of electronic and thermal Enthalpies -460.735480 Eh
Sum of electronic and thermal Free Energies -460.786485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4417 -2.9597 0.0184 2.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2013 -60.2329 -53.8986 2.2243 -0.0011 -0.0322

Report data Creative Commons License
This HTML file Creative Commons License