GENERAL INFO

Title: 000143675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -264.279176393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0942 0.0002 -1.0985 3.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3462 -49.8772 -54.5052 -0.0006 1.6662 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -264.279163924 Eh
Zero-point correction 0.145244 Eh
Thermal correction to Energy 0.152372 Eh
Thermal correction to Enthalpy 0.153317 Eh
Thermal correction to Gibbs Free Energy 0.112977 Eh
Sum of electronic and zero-point Energies -264.133920 Eh
Sum of electronic and thermal Energies -264.126792 Eh
Sum of electronic and thermal Enthalpies -264.125847 Eh
Sum of electronic and thermal Free Energies -264.166187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0776 0.0000 1.1445 3.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5947 -49.8772 -54.5939 0.0000 0.6994 0.0000

Report data Creative Commons License
This HTML file Creative Commons License