GENERAL INFO

Title: 000128353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1589.51613842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3185 0.2630 -0.1034 3.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4387 -138.4204 -168.8525 -13.2530 -2.7033 -6.8521

JOB |

Energies

Energy Value Units
SCF Done: -1589.51610271 Eh
Zero-point correction 0.377617 Eh
Thermal correction to Energy 0.403047 Eh
Thermal correction to Enthalpy 0.403992 Eh
Thermal correction to Gibbs Free Energy 0.320213 Eh
Sum of electronic and zero-point Energies -1589.138486 Eh
Sum of electronic and thermal Energies -1589.113055 Eh
Sum of electronic and thermal Enthalpies -1589.112111 Eh
Sum of electronic and thermal Free Energies -1589.195890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7028 -1.2358 -1.5021 3.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3309 -160.2251 -149.0050 -12.8607 13.8891 -8.7541

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