GENERAL INFO

Title: 000239291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O6
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: -801.594869913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1076 2.3438 -2.8476 3.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6754 -86.5862 -85.5682 -11.8250 -9.9569 -3.5261

JOB |

Energies

Energy Value Units
SCF Done: -801.594900463 Eh
Zero-point correction 0.232038 Eh
Thermal correction to Energy 0.244315 Eh
Thermal correction to Enthalpy 0.245260 Eh
Thermal correction to Gibbs Free Energy 0.193270 Eh
Sum of electronic and zero-point Energies -801.362863 Eh
Sum of electronic and thermal Energies -801.350585 Eh
Sum of electronic and thermal Enthalpies -801.349641 Eh
Sum of electronic and thermal Free Energies -801.401631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0404 2.3725 2.8491 3.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7174 -86.7085 -86.1882 11.6305 -10.2083 4.1339

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