GENERAL INFO

Title: 000065657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Br 1 Cl 1 N 4 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: -1844.24727705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6665 -0.4161 -0.3798 4.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9365 -191.2339 -199.9364 -20.1150 -23.3623 3.7509

JOB |

Energies

Energy Value Units
SCF Done: -1844.24724459 Eh
Zero-point correction 0.428297 Eh
Thermal correction to Energy 0.460160 Eh
Thermal correction to Enthalpy 0.461104 Eh
Thermal correction to Gibbs Free Energy 0.364046 Eh
Sum of electronic and zero-point Energies -1843.818948 Eh
Sum of electronic and thermal Energies -1843.787085 Eh
Sum of electronic and thermal Enthalpies -1843.786141 Eh
Sum of electronic and thermal Free Energies -1843.883198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6565 -0.5172 0.3830 4.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7058 -193.9986 -197.8941 18.9950 -24.9407 -4.1515

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