GENERAL INFO

Title: 000026801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 Br 1 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -281.849620667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5148 -0.0099 0.1226 3.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1238 -43.1688 -42.8070 -0.5957 0.4993 -0.7646

JOB |

Energies

Energy Value Units
SCF Done: -281.849576377 Eh
Zero-point correction 0.166949 Eh
Thermal correction to Energy 0.176358 Eh
Thermal correction to Enthalpy 0.177303 Eh
Thermal correction to Gibbs Free Energy 0.131770 Eh
Sum of electronic and zero-point Energies -281.682627 Eh
Sum of electronic and thermal Energies -281.673218 Eh
Sum of electronic and thermal Enthalpies -281.672274 Eh
Sum of electronic and thermal Free Energies -281.717806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5186 0.0618 -0.0159 8.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6470 -42.1501 -43.7679 0.2160 -0.0484 -0.0250

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