GENERAL INFO

Title: 000219359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O7
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: -913.755772203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9124 3.3765 2.0774 4.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0417 -112.0802 -101.6622 1.6722 17.0520 -0.1171

JOB |

Energies

Energy Value Units
SCF Done: -913.755735047 Eh
Zero-point correction 0.209681 Eh
Thermal correction to Energy 0.227699 Eh
Thermal correction to Enthalpy 0.228643 Eh
Thermal correction to Gibbs Free Energy 0.163099 Eh
Sum of electronic and zero-point Energies -913.546054 Eh
Sum of electronic and thermal Energies -913.528036 Eh
Sum of electronic and thermal Enthalpies -913.527092 Eh
Sum of electronic and thermal Free Energies -913.592636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1298 -1.0986 -3.7501 4.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1316 -110.7979 -106.2320 4.0664 -15.0590 -2.4090

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