GENERAL INFO

Title: 000178806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 O 9
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: -1218.59542841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2953 -0.6337 -2.5546 5.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9568 -133.9740 -118.7780 -13.4873 -15.0592 -5.4889

JOB |

Energies

Energy Value Units
SCF Done: -1218.59541222 Eh
Zero-point correction 0.290037 Eh
Thermal correction to Energy 0.312655 Eh
Thermal correction to Enthalpy 0.313599 Eh
Thermal correction to Gibbs Free Energy 0.236077 Eh
Sum of electronic and zero-point Energies -1218.305375 Eh
Sum of electronic and thermal Energies -1218.282757 Eh
Sum of electronic and thermal Enthalpies -1218.281813 Eh
Sum of electronic and thermal Free Energies -1218.359336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4090 2.2063 0.9142 5.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7561 -132.5242 -120.8584 20.2324 4.8037 4.0758

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