GENERAL INFO

Title: 000191826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1106.40268935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6258 6.0920 2.4721 6.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1314 -140.0084 -125.8397 -24.2234 -10.5682 -4.2010

JOB |

Energies

Energy Value Units
SCF Done: -1106.40256147 Eh
Zero-point correction 0.290973 Eh
Thermal correction to Energy 0.310707 Eh
Thermal correction to Enthalpy 0.311651 Eh
Thermal correction to Gibbs Free Energy 0.242300 Eh
Sum of electronic and zero-point Energies -1106.111588 Eh
Sum of electronic and thermal Energies -1106.091855 Eh
Sum of electronic and thermal Enthalpies -1106.090911 Eh
Sum of electronic and thermal Free Energies -1106.160262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5661 -6.5136 0.9330 6.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8263 -141.2518 -124.2965 -26.8784 4.4256 -0.9059

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