GENERAL INFO

Title: 000186778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 8
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: -1336.13888153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6827 -2.3952 1.4002 3.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6909 -137.8500 -161.9247 -4.5375 1.9443 0.1147

JOB |

Energies

Energy Value Units
SCF Done: -1336.13891448 Eh
Zero-point correction 0.361826 Eh
Thermal correction to Energy 0.386481 Eh
Thermal correction to Enthalpy 0.387425 Eh
Thermal correction to Gibbs Free Energy 0.306375 Eh
Sum of electronic and zero-point Energies -1335.777088 Eh
Sum of electronic and thermal Energies -1335.752434 Eh
Sum of electronic and thermal Enthalpies -1335.751490 Eh
Sum of electronic and thermal Free Energies -1335.832540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1494 -1.9277 -1.4806 3.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9849 -138.1675 -162.4061 -4.8097 2.5043 -2.2685

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