GENERAL INFO

Title: 000072439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Br 1 Cl 1 N 8 O 5
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: -2059.69098011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1814 -2.2915 -2.2849 3.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4745 -190.1454 -229.6080 -0.5248 -28.0435 -2.0113

JOB |

Energies

Energy Value Units
SCF Done: -2059.69092086 Eh
Zero-point correction 0.398833 Eh
Thermal correction to Energy 0.432181 Eh
Thermal correction to Enthalpy 0.433125 Eh
Thermal correction to Gibbs Free Energy 0.327162 Eh
Sum of electronic and zero-point Energies -2059.292088 Eh
Sum of electronic and thermal Energies -2059.258740 Eh
Sum of electronic and thermal Enthalpies -2059.257796 Eh
Sum of electronic and thermal Free Energies -2059.363758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4865 2.2837 1.9577 3.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9190 -191.2800 -227.9551 9.0389 26.8103 -9.7470

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