GENERAL INFO

Title: 000081093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -302.347752048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4666 -3.0499 0.0348 3.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0885 -57.7789 -57.1597 2.8135 0.0169 0.0186

JOB |

Energies

Energy Value Units
SCF Done: -302.347756727 Eh
Zero-point correction 0.147867 Eh
Thermal correction to Energy 0.157773 Eh
Thermal correction to Enthalpy 0.158717 Eh
Thermal correction to Gibbs Free Energy 0.110237 Eh
Sum of electronic and zero-point Energies -302.199890 Eh
Sum of electronic and thermal Energies -302.189984 Eh
Sum of electronic and thermal Enthalpies -302.189040 Eh
Sum of electronic and thermal Free Energies -302.237519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2395 3.1491 0.0025 3.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4145 -58.0386 -57.1593 10.5158 0.0165 -0.0033

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