GENERAL INFO

Title: 000260516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O10
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: -1291.37549453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0014 0.0010 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4119 -130.5783 -149.4465 0.0382 0.0274 -19.4420

JOB |

Energies

Energy Value Units
SCF Done: -1291.37548241 Eh
Zero-point correction 0.241975 Eh
Thermal correction to Energy 0.267959 Eh
Thermal correction to Enthalpy 0.268904 Eh
Thermal correction to Gibbs Free Energy 0.182458 Eh
Sum of electronic and zero-point Energies -1291.133508 Eh
Sum of electronic and thermal Energies -1291.107523 Eh
Sum of electronic and thermal Enthalpies -1291.106579 Eh
Sum of electronic and thermal Free Energies -1291.193025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0014 0.0010 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4125 -131.3463 -148.6779 -0.0087 -0.0071 -19.7964

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