GENERAL INFO

Title: 000110939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 Br 2 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: -199.781438967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6041 1.2458 -0.2991 4.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4770 -60.8947 -53.0147 2.6600 0.8996 -0.8528

JOB |

Energies

Energy Value Units
SCF Done: -199.781405535 Eh
Zero-point correction 0.099887 Eh
Thermal correction to Energy 0.108216 Eh
Thermal correction to Enthalpy 0.109161 Eh
Thermal correction to Gibbs Free Energy 0.064234 Eh
Sum of electronic and zero-point Energies -199.681518 Eh
Sum of electronic and thermal Energies -199.673189 Eh
Sum of electronic and thermal Enthalpies -199.672245 Eh
Sum of electronic and thermal Free Energies -199.717172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6487 3.9568 0.4113 4.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5112 -49.8942 -52.8783 -7.2963 0.3044 0.2855

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