GENERAL INFO

Title: 000270543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O6
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: -1184.66845406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4549 4.6690 -1.1057 5.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7175 -115.7393 -146.3114 2.2943 5.9942 5.9038

JOB |

Energies

Energy Value Units
SCF Done: -1184.66843023 Eh
Zero-point correction 0.328593 Eh
Thermal correction to Energy 0.352517 Eh
Thermal correction to Enthalpy 0.353461 Eh
Thermal correction to Gibbs Free Energy 0.273224 Eh
Sum of electronic and zero-point Energies -1184.339838 Eh
Sum of electronic and thermal Energies -1184.315913 Eh
Sum of electronic and thermal Enthalpies -1184.314969 Eh
Sum of electronic and thermal Free Energies -1184.395206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1889 4.7722 -1.5259 5.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6564 -116.3556 -146.5881 7.2958 6.8695 1.5893

Report data Creative Commons License
This HTML file Creative Commons License