GENERAL INFO

Title: 000026921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 Br 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -264.614276301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2091 -0.5115 0.1080 3.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0383 -40.5144 -45.9929 1.1913 0.3609 -2.2620

JOB |

Energies

Energy Value Units
SCF Done: -264.614277406 Eh
Zero-point correction 0.154677 Eh
Thermal correction to Energy 0.163533 Eh
Thermal correction to Enthalpy 0.164477 Eh
Thermal correction to Gibbs Free Energy 0.120716 Eh
Sum of electronic and zero-point Energies -264.459601 Eh
Sum of electronic and thermal Energies -264.450745 Eh
Sum of electronic and thermal Enthalpies -264.449801 Eh
Sum of electronic and thermal Free Energies -264.493561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5515 -0.0833 0.0009 6.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9015 -38.9860 -46.9224 0.5341 0.0008 0.0031

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