GENERAL INFO

Title: 000010476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -106.060552566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9279 0.0000 0.0000 2.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6325 -25.6872 -25.6872 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -106.060552566 Eh
Zero-point correction 0.007664 Eh
Thermal correction to Energy 0.010944 Eh
Thermal correction to Enthalpy 0.011888 Eh
Thermal correction to Gibbs Free Energy -0.016337 Eh
Sum of electronic and zero-point Energies -106.052888 Eh
Sum of electronic and thermal Energies -106.049609 Eh
Sum of electronic and thermal Enthalpies -106.048664 Eh
Sum of electronic and thermal Free Energies -106.076890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.9279 2.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6872 -25.6872 -31.2134 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License