GENERAL INFO

Title: 000139184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 2 N 1
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: -430.520649133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3822 0.0481 0.0009 0.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0627 -92.5640 -95.4721 -2.6276 0.0059 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -430.520649253 Eh
Zero-point correction 0.177958 Eh
Thermal correction to Energy 0.191332 Eh
Thermal correction to Enthalpy 0.192276 Eh
Thermal correction to Gibbs Free Energy 0.135558 Eh
Sum of electronic and zero-point Energies -430.342692 Eh
Sum of electronic and thermal Energies -430.329318 Eh
Sum of electronic and thermal Enthalpies -430.328374 Eh
Sum of electronic and thermal Free Energies -430.385091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1854 0.3376 -0.0009 0.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6057 -79.4676 -95.4712 6.7735 0.0012 0.0016

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