GENERAL INFO

Title: 000088853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 1 N 4 O 3
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: -1638.52126514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3817 2.8096 0.2135 2.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9811 -188.8525 -158.2637 10.6817 -9.3944 -0.0438

JOB |

Energies

Energy Value Units
SCF Done: -1638.52129300 Eh
Zero-point correction 0.353965 Eh
Thermal correction to Energy 0.377538 Eh
Thermal correction to Enthalpy 0.378482 Eh
Thermal correction to Gibbs Free Energy 0.297451 Eh
Sum of electronic and zero-point Energies -1638.167328 Eh
Sum of electronic and thermal Energies -1638.143755 Eh
Sum of electronic and thermal Enthalpies -1638.142811 Eh
Sum of electronic and thermal Free Energies -1638.223842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5141 -2.3785 -0.3649 2.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1082 -175.8466 -159.5086 -13.3192 8.2875 -4.8147

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