GENERAL INFO

Title: 000124375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 10
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: -1255.71442285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7092 -0.5151 -1.4005 6.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4908 -132.0448 -132.5974 7.1349 -6.5403 -4.6215

JOB |

Energies

Energy Value Units
SCF Done: -1255.71437904 Eh
Zero-point correction 0.288913 Eh
Thermal correction to Energy 0.311984 Eh
Thermal correction to Enthalpy 0.312928 Eh
Thermal correction to Gibbs Free Energy 0.235604 Eh
Sum of electronic and zero-point Energies -1255.425466 Eh
Sum of electronic and thermal Energies -1255.402396 Eh
Sum of electronic and thermal Enthalpies -1255.401451 Eh
Sum of electronic and thermal Free Energies -1255.478775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7419 -0.8565 -1.0253 6.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7789 -130.2219 -135.2843 7.9856 -4.4210 -3.4742

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