GENERAL INFO

Title: 000271630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O6
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: -1183.48179737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8650 -5.9218 3.5594 7.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4405 -161.2907 -128.5407 -4.6686 7.0092 -9.3854

JOB |

Energies

Energy Value Units
SCF Done: -1183.48174114 Eh
Zero-point correction 0.305915 Eh
Thermal correction to Energy 0.328598 Eh
Thermal correction to Enthalpy 0.329542 Eh
Thermal correction to Gibbs Free Energy 0.255047 Eh
Sum of electronic and zero-point Energies -1183.175826 Eh
Sum of electronic and thermal Energies -1183.153143 Eh
Sum of electronic and thermal Enthalpies -1183.152199 Eh
Sum of electronic and thermal Free Energies -1183.226695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0288 -6.8345 0.2450 7.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2374 -143.7991 -146.9186 7.2327 4.1101 19.4317

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