GENERAL INFO

Title: 000185769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1185.75191341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1566 -5.4357 -0.7079 6.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0489 -134.7052 -144.2896 5.8493 -5.6304 4.4036

JOB |

Energies

Energy Value Units
SCF Done: -1185.75188166 Eh
Zero-point correction 0.348793 Eh
Thermal correction to Energy 0.373994 Eh
Thermal correction to Enthalpy 0.374938 Eh
Thermal correction to Gibbs Free Energy 0.291448 Eh
Sum of electronic and zero-point Energies -1185.403089 Eh
Sum of electronic and thermal Energies -1185.377888 Eh
Sum of electronic and thermal Enthalpies -1185.376944 Eh
Sum of electronic and thermal Free Energies -1185.460434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3367 5.3746 -0.0032 6.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3225 -134.2311 -145.2245 4.9070 6.8753 -3.4835

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