GENERAL INFO

Title: 000002437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 1 O 4
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: -1551.41670566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2061 -4.5526 -4.0086 6.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7994 -157.5747 -153.0559 -9.6034 -8.4974 2.7074

JOB |

Energies

Energy Value Units
SCF Done: -1551.41673390 Eh
Zero-point correction 0.372338 Eh
Thermal correction to Energy 0.397688 Eh
Thermal correction to Enthalpy 0.398632 Eh
Thermal correction to Gibbs Free Energy 0.311148 Eh
Sum of electronic and zero-point Energies -1551.044396 Eh
Sum of electronic and thermal Energies -1551.019046 Eh
Sum of electronic and thermal Enthalpies -1551.018102 Eh
Sum of electronic and thermal Free Energies -1551.105586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3611 -5.9061 -1.0939 6.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6294 -152.2342 -156.5920 -13.7776 -2.7041 3.2626

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