GENERAL INFO

Title: 000161682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -433.714964069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3723 0.3962 0.1109 0.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0190 -73.5323 -78.7955 -7.2926 -2.3623 -1.6942

JOB |

Energies

Energy Value Units
SCF Done: -433.714931142 Eh
Zero-point correction 0.177208 Eh
Thermal correction to Energy 0.188748 Eh
Thermal correction to Enthalpy 0.189692 Eh
Thermal correction to Gibbs Free Energy 0.137712 Eh
Sum of electronic and zero-point Energies -433.537723 Eh
Sum of electronic and thermal Energies -433.526184 Eh
Sum of electronic and thermal Enthalpies -433.525239 Eh
Sum of electronic and thermal Free Energies -433.577219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4108 0.3614 -0.0947 0.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5977 -71.5637 -78.6396 8.2561 -2.4624 1.4851

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