GENERAL INFO

Title: 000240377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21Br2N
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: -817.066234623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1069 0.3693 0.2704 0.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6083 -163.5295 -149.0593 -1.0002 0.3638 -1.0156

JOB |

Energies

Energy Value Units
SCF Done: -817.066155809 Eh
Zero-point correction 0.349179 Eh
Thermal correction to Energy 0.370698 Eh
Thermal correction to Enthalpy 0.371642 Eh
Thermal correction to Gibbs Free Energy 0.294928 Eh
Sum of electronic and zero-point Energies -816.716977 Eh
Sum of electronic and thermal Energies -816.695458 Eh
Sum of electronic and thermal Enthalpies -816.694514 Eh
Sum of electronic and thermal Free Energies -816.771228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1384 0.4064 0.1912 0.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5350 -163.2307 -149.2426 -1.5492 0.9182 1.8263

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