GENERAL INFO

Title: 000009344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 1 N 1 O 6
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: -1737.46026328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7825 2.9974 -6.5078 7.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9469 -167.7255 -170.0922 8.0997 -7.4471 15.2040

JOB |

Energies

Energy Value Units
SCF Done: -1737.46020333 Eh
Zero-point correction 0.343544 Eh
Thermal correction to Energy 0.369542 Eh
Thermal correction to Enthalpy 0.370487 Eh
Thermal correction to Gibbs Free Energy 0.281802 Eh
Sum of electronic and zero-point Energies -1737.116660 Eh
Sum of electronic and thermal Energies -1737.090661 Eh
Sum of electronic and thermal Enthalpies -1737.089717 Eh
Sum of electronic and thermal Free Energies -1737.178402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9712 4.1217 -5.7995 7.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3622 -175.3466 -164.7990 8.3699 -3.9642 15.2621

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