GENERAL INFO

Title: 000000047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -459.736996534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 1.4641 -0.6285 1.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0903 -57.7652 -58.4707 -1.7652 0.6852 5.8098

JOB |

Energies

Energy Value Units
SCF Done: -459.737041465 Eh
Zero-point correction 0.152184 Eh
Thermal correction to Energy 0.162733 Eh
Thermal correction to Enthalpy 0.163677 Eh
Thermal correction to Gibbs Free Energy 0.115367 Eh
Sum of electronic and zero-point Energies -459.584857 Eh
Sum of electronic and thermal Energies -459.574309 Eh
Sum of electronic and thermal Enthalpies -459.573365 Eh
Sum of electronic and thermal Free Energies -459.621674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0805 1.4566 0.6410 1.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3341 -57.3575 -58.6059 2.3802 0.3807 -5.8625

Report data Creative Commons License
This HTML file Creative Commons License