GENERAL INFO

Title: 000121766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 5 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: -1767.81577098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5081 7.4764 -2.0633 8.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5573 -145.2443 -192.1923 -5.6961 2.6978 10.8239

JOB |

Energies

Energy Value Units
SCF Done: -1767.81575203 Eh
Zero-point correction 0.347324 Eh
Thermal correction to Energy 0.375638 Eh
Thermal correction to Enthalpy 0.376582 Eh
Thermal correction to Gibbs Free Energy 0.284150 Eh
Sum of electronic and zero-point Energies -1767.468428 Eh
Sum of electronic and thermal Energies -1767.440114 Eh
Sum of electronic and thermal Enthalpies -1767.439170 Eh
Sum of electronic and thermal Free Energies -1767.531602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5331 -6.7655 3.7610 8.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5238 -142.8801 -194.2201 4.1647 -2.3469 -0.8182

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