GENERAL INFO

Title: 000248269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150671
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: -1184.60067036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7413 -0.6404 0.9049 2.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6251 -141.1791 -141.2974 0.8082 -10.1477 -5.6724

JOB |

Energies

Energy Value Units
SCF Done: -1184.60065833 Eh
Zero-point correction 0.327821 Eh
Thermal correction to Energy 0.351206 Eh
Thermal correction to Enthalpy 0.352151 Eh
Thermal correction to Gibbs Free Energy 0.274305 Eh
Sum of electronic and zero-point Energies -1184.272838 Eh
Sum of electronic and thermal Energies -1184.249452 Eh
Sum of electronic and thermal Enthalpies -1184.248508 Eh
Sum of electronic and thermal Free Energies -1184.326353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7486 0.8680 -0.6742 2.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1193 -138.2488 -144.1425 -3.3371 10.4237 -4.7092

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