GENERAL INFO

Title: 000249682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17Br2N
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: -852.725768052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2442 0.2108 -0.4532 1.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5567 -158.5019 -156.7141 0.0160 -2.5058 -18.3146

JOB |

Energies

Energy Value Units
SCF Done: -852.725794344 Eh
Zero-point correction 0.312222 Eh
Thermal correction to Energy 0.332427 Eh
Thermal correction to Enthalpy 0.333371 Eh
Thermal correction to Gibbs Free Energy 0.259118 Eh
Sum of electronic and zero-point Energies -852.413572 Eh
Sum of electronic and thermal Energies -852.393368 Eh
Sum of electronic and thermal Enthalpies -852.392424 Eh
Sum of electronic and thermal Free Energies -852.466677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2630 -0.1186 0.4355 1.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2165 -172.6396 -142.4230 -0.2655 -0.0526 10.6923

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