GENERAL INFO

Title: 000121086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 1 N 3 O 2
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: -1509.31276701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0314 0.6608 -0.1371 3.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2902 -163.5925 -153.7128 3.5403 3.1506 -6.6271

JOB |

Energies

Energy Value Units
SCF Done: -1509.31276838 Eh
Zero-point correction 0.358361 Eh
Thermal correction to Energy 0.379885 Eh
Thermal correction to Enthalpy 0.380829 Eh
Thermal correction to Gibbs Free Energy 0.305788 Eh
Sum of electronic and zero-point Energies -1508.954407 Eh
Sum of electronic and thermal Energies -1508.932884 Eh
Sum of electronic and thermal Enthalpies -1508.931939 Eh
Sum of electronic and thermal Free Energies -1509.006980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0940 0.2322 0.1198 3.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3083 -161.1825 -154.8990 -5.9496 4.7452 6.7736

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