GENERAL INFO

Title: 000078820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: -720.091258235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1130 -4.3912 0.0001 4.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5451 -59.5860 -64.0565 0.7997 -0.0006 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -720.091250655 Eh
Zero-point correction 0.066986 Eh
Thermal correction to Energy 0.073984 Eh
Thermal correction to Enthalpy 0.074929 Eh
Thermal correction to Gibbs Free Energy 0.033637 Eh
Sum of electronic and zero-point Energies -720.024264 Eh
Sum of electronic and thermal Energies -720.017266 Eh
Sum of electronic and thermal Enthalpies -720.016322 Eh
Sum of electronic and thermal Free Energies -720.057614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6197 4.3486 0.0001 4.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5496 -56.1565 -64.0568 4.0117 0.0007 0.0005

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