GENERAL INFO

Title: 000135162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Br 1 N 5 O 2
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: -1250.61288031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8550 2.0205 -4.1950 5.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8860 -176.5443 -177.0121 25.1885 -9.2068 9.5800

JOB |

Energies

Energy Value Units
SCF Done: -1250.61281445 Eh
Zero-point correction 0.420222 Eh
Thermal correction to Energy 0.448654 Eh
Thermal correction to Enthalpy 0.449598 Eh
Thermal correction to Gibbs Free Energy 0.356568 Eh
Sum of electronic and zero-point Energies -1250.192592 Eh
Sum of electronic and thermal Energies -1250.164161 Eh
Sum of electronic and thermal Enthalpies -1250.163216 Eh
Sum of electronic and thermal Free Energies -1250.256246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2985 -1.0021 3.6388 5.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4175 -179.7316 -169.9704 27.7800 2.0165 -1.5405

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