GENERAL INFO

Title: 000099960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -839.702067619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 -0.0452 5.1360 5.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9522 -89.9356 -94.3891 3.7073 0.0430 0.0545

JOB |

Energies

Energy Value Units
SCF Done: -839.702036144 Eh
Zero-point correction 0.229489 Eh
Thermal correction to Energy 0.247563 Eh
Thermal correction to Enthalpy 0.248507 Eh
Thermal correction to Gibbs Free Energy 0.180403 Eh
Sum of electronic and zero-point Energies -839.472547 Eh
Sum of electronic and thermal Energies -839.454473 Eh
Sum of electronic and thermal Enthalpies -839.453529 Eh
Sum of electronic and thermal Free Energies -839.521633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 -0.0005 5.1360 5.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5721 -89.3169 -93.7599 3.2990 0.0157 0.0126

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