GENERAL INFO

Title: 000157600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 7
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: -1182.50710809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8191 -1.8577 1.8809 2.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9756 -148.0459 -138.1299 -12.4382 -11.6100 -0.4424

JOB |

Energies

Energy Value Units
SCF Done: -1182.50709429 Eh
Zero-point correction 0.300342 Eh
Thermal correction to Energy 0.322221 Eh
Thermal correction to Enthalpy 0.323165 Eh
Thermal correction to Gibbs Free Energy 0.248811 Eh
Sum of electronic and zero-point Energies -1182.206753 Eh
Sum of electronic and thermal Energies -1182.184873 Eh
Sum of electronic and thermal Enthalpies -1182.183929 Eh
Sum of electronic and thermal Free Energies -1182.258284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8770 -1.4737 -2.1728 2.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8972 -147.6747 -138.8103 14.9721 -7.9466 -1.2467

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