GENERAL INFO

Title: 000140102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 1 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: -378.463980071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3663 -0.7043 -0.2695 4.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0212 -63.8388 -74.0784 5.1970 0.2566 0.7298

JOB |

Energies

Energy Value Units
SCF Done: -378.463993628 Eh
Zero-point correction 0.160078 Eh
Thermal correction to Energy 0.170485 Eh
Thermal correction to Enthalpy 0.171429 Eh
Thermal correction to Gibbs Free Energy 0.122883 Eh
Sum of electronic and zero-point Energies -378.303916 Eh
Sum of electronic and thermal Energies -378.293509 Eh
Sum of electronic and thermal Enthalpies -378.292565 Eh
Sum of electronic and thermal Free Energies -378.341111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3996 -0.5284 0.0127 4.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0764 -61.2905 -74.1246 3.6169 -0.0361 0.0027

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