GENERAL INFO

Title: 000017413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1107.45679007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3898 -0.1533 1.9825 2.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4771 -117.6709 -128.0815 -2.2552 3.0666 0.6643

JOB |

Energies

Energy Value Units
SCF Done: -1107.45673918 Eh
Zero-point correction 0.295892 Eh
Thermal correction to Energy 0.317320 Eh
Thermal correction to Enthalpy 0.318264 Eh
Thermal correction to Gibbs Free Energy 0.243390 Eh
Sum of electronic and zero-point Energies -1107.160847 Eh
Sum of electronic and thermal Energies -1107.139420 Eh
Sum of electronic and thermal Enthalpies -1107.138475 Eh
Sum of electronic and thermal Free Energies -1107.213349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5153 -0.6855 -1.8360 2.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6639 -120.1870 -128.1588 7.4736 -7.5170 -1.6485

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