GENERAL INFO

Title: 000066293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -147.709011712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5044 0.0005 1.2873 2.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2017 -32.3200 -37.3760 0.0005 0.4531 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -147.708996579 Eh
Zero-point correction 0.079832 Eh
Thermal correction to Energy 0.085319 Eh
Thermal correction to Enthalpy 0.086263 Eh
Thermal correction to Gibbs Free Energy 0.050484 Eh
Sum of electronic and zero-point Energies -147.629164 Eh
Sum of electronic and thermal Energies -147.623678 Eh
Sum of electronic and thermal Enthalpies -147.622734 Eh
Sum of electronic and thermal Free Energies -147.658513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4809 0.0000 1.3321 2.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4107 -32.3200 -37.5068 0.0000 -0.5104 0.0000

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