GENERAL INFO

Title: 000004514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1715.74937049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3557 2.0776 -4.3032 4.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8671 -206.7939 -170.9383 -23.2495 6.4325 -6.5157

JOB |

Energies

Energy Value Units
SCF Done: -1715.74944007 Eh
Zero-point correction 0.383177 Eh
Thermal correction to Energy 0.410618 Eh
Thermal correction to Enthalpy 0.411562 Eh
Thermal correction to Gibbs Free Energy 0.321166 Eh
Sum of electronic and zero-point Energies -1715.366263 Eh
Sum of electronic and thermal Energies -1715.338822 Eh
Sum of electronic and thermal Enthalpies -1715.337878 Eh
Sum of electronic and thermal Free Energies -1715.428274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8361 -0.9558 4.6202 4.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3111 -214.6018 -166.6332 9.0524 -12.1059 4.8430

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