GENERAL INFO

Title: 000078702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -186.997490691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9216 1.6698 -1.0351 3.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6712 -41.0289 -41.1831 0.2767 -2.4069 2.1115

JOB |

Energies

Energy Value Units
SCF Done: -186.997482694 Eh
Zero-point correction 0.109770 Eh
Thermal correction to Energy 0.116792 Eh
Thermal correction to Enthalpy 0.117736 Eh
Thermal correction to Gibbs Free Energy 0.077438 Eh
Sum of electronic and zero-point Energies -186.887713 Eh
Sum of electronic and thermal Energies -186.880691 Eh
Sum of electronic and thermal Enthalpies -186.879746 Eh
Sum of electronic and thermal Free Energies -186.920045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0628 1.3932 1.0356 3.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6381 -40.6181 -41.6286 -2.1172 -3.4423 -2.2264

Report data Creative Commons License
This HTML file Creative Commons License