GENERAL INFO

Title: 000157042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 Br 1 Cl 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: -528.558446583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2829 -0.6032 1.8827 1.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0113 -32.7576 -34.1830 0.6143 0.0287 -2.2252

JOB |

Energies

Energy Value Units
SCF Done: -528.558420480 Eh
Zero-point correction 0.015003 Eh
Thermal correction to Energy 0.018890 Eh
Thermal correction to Enthalpy 0.019834 Eh
Thermal correction to Gibbs Free Energy -0.013268 Eh
Sum of electronic and zero-point Energies -528.543417 Eh
Sum of electronic and thermal Energies -528.539530 Eh
Sum of electronic and thermal Enthalpies -528.538586 Eh
Sum of electronic and thermal Free Energies -528.571688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2576 0.6098 1.8842 1.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2271 -32.6176 -34.3246 0.8943 1.0314 2.5072

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