GENERAL INFO

Title: 000194401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1183.66682837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2149 -3.7042 1.4034 8.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5844 -147.6125 -140.0787 10.6845 -2.7420 0.6899

JOB |

Energies

Energy Value Units
SCF Done: -1183.66682179 Eh
Zero-point correction 0.319597 Eh
Thermal correction to Energy 0.343531 Eh
Thermal correction to Enthalpy 0.344475 Eh
Thermal correction to Gibbs Free Energy 0.265518 Eh
Sum of electronic and zero-point Energies -1183.347224 Eh
Sum of electronic and thermal Energies -1183.323291 Eh
Sum of electronic and thermal Enthalpies -1183.322347 Eh
Sum of electronic and thermal Free Energies -1183.401304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3018 -3.5069 1.4605 8.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6405 -146.8238 -139.5009 10.5438 -3.5316 0.3003

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