GENERAL INFO

Title: 000143085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 1 N 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: -471.797184411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4907 -2.9935 -1.7707 4.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9556 -80.8982 -82.7445 -0.1429 -1.7335 2.0493

JOB |

Energies

Energy Value Units
SCF Done: -471.797193342 Eh
Zero-point correction 0.180842 Eh
Thermal correction to Energy 0.193479 Eh
Thermal correction to Enthalpy 0.194423 Eh
Thermal correction to Gibbs Free Energy 0.139895 Eh
Sum of electronic and zero-point Energies -471.616351 Eh
Sum of electronic and thermal Energies -471.603715 Eh
Sum of electronic and thermal Enthalpies -471.602771 Eh
Sum of electronic and thermal Free Energies -471.657299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2714 2.2963 -0.8730 4.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5032 -75.7361 -83.8346 1.3146 1.3930 -1.3533

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