GENERAL INFO

Title: 000096241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 6
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: -725.577561664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5778 0.8260 1.3917 3.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3835 -77.5090 -75.1562 -4.0498 -4.2921 4.2494

JOB |

Energies

Energy Value Units
SCF Done: -725.577547417 Eh
Zero-point correction 0.217098 Eh
Thermal correction to Energy 0.231508 Eh
Thermal correction to Enthalpy 0.232452 Eh
Thermal correction to Gibbs Free Energy 0.176570 Eh
Sum of electronic and zero-point Energies -725.360450 Eh
Sum of electronic and thermal Energies -725.346040 Eh
Sum of electronic and thermal Enthalpies -725.345095 Eh
Sum of electronic and thermal Free Energies -725.400977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4524 1.1795 1.4522 3.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3811 -78.3525 -75.3050 -5.3503 -4.7301 3.7698

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