GENERAL INFO

Title: 000026967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Br 3 N 3
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: -318.301783458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0003 0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5207 -78.5192 -77.1737 -0.0035 -0.0001 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -318.301789196 Eh
Zero-point correction 0.031379 Eh
Thermal correction to Energy 0.039936 Eh
Thermal correction to Enthalpy 0.040881 Eh
Thermal correction to Gibbs Free Energy -0.006248 Eh
Sum of electronic and zero-point Energies -318.270410 Eh
Sum of electronic and thermal Energies -318.261853 Eh
Sum of electronic and thermal Enthalpies -318.260909 Eh
Sum of electronic and thermal Free Energies -318.308037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5154 -78.5242 -77.1737 -0.0003 -0.0010 -0.0006

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