GENERAL INFO

Title: 000285006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O6
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: -839.768026546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6528 -1.3681 2.0668 3.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2782 -94.3630 -90.4517 -6.5616 1.9422 -4.6492

JOB |

Energies

Energy Value Units
SCF Done: -839.767991142 Eh
Zero-point correction 0.228493 Eh
Thermal correction to Energy 0.247199 Eh
Thermal correction to Enthalpy 0.248143 Eh
Thermal correction to Gibbs Free Energy 0.180748 Eh
Sum of electronic and zero-point Energies -839.539498 Eh
Sum of electronic and thermal Energies -839.520792 Eh
Sum of electronic and thermal Enthalpies -839.519848 Eh
Sum of electronic and thermal Free Energies -839.587243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4822 2.7515 -1.8481 3.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0055 -87.4721 -95.5736 4.7120 2.3103 -4.3102

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