GENERAL INFO

Title: 000283122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H11ClO5
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: -1565.35685655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9403 1.5482 3.1321 3.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3439 -144.6623 -149.7627 1.1892 5.0116 0.6887

JOB |

Energies

Energy Value Units
SCF Done: -1565.35687102 Eh
Zero-point correction 0.249896 Eh
Thermal correction to Energy 0.270977 Eh
Thermal correction to Enthalpy 0.271921 Eh
Thermal correction to Gibbs Free Energy 0.198233 Eh
Sum of electronic and zero-point Energies -1565.106975 Eh
Sum of electronic and thermal Energies -1565.085894 Eh
Sum of electronic and thermal Enthalpies -1565.084950 Eh
Sum of electronic and thermal Free Energies -1565.158638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9716 -1.8716 2.9399 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7644 -144.7483 -150.1647 2.3020 -5.0601 -0.0163

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