GENERAL INFO

Title: 000155321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Br 3 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: -248.198237626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4050 -3.4956 0.0007 3.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9599 -64.1306 -77.1489 -2.0766 0.0001 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -248.198234909 Eh
Zero-point correction 0.051625 Eh
Thermal correction to Energy 0.059940 Eh
Thermal correction to Enthalpy 0.060885 Eh
Thermal correction to Gibbs Free Energy 0.014812 Eh
Sum of electronic and zero-point Energies -248.146610 Eh
Sum of electronic and thermal Energies -248.138295 Eh
Sum of electronic and thermal Enthalpies -248.137350 Eh
Sum of electronic and thermal Free Energies -248.183423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4381 -3.4821 0.0002 3.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9081 -60.0621 -77.1490 3.0131 -0.0009 -0.0010

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