GENERAL INFO

Title: 000286694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10BrNO2
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: -414.627914570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4821 -0.2243 0.1494 0.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3806 -68.2094 -64.9048 6.7078 3.7755 -3.4740

JOB |

Energies

Energy Value Units
SCF Done: -414.627936536 Eh
Zero-point correction 0.151916 Eh
Thermal correction to Energy 0.162809 Eh
Thermal correction to Enthalpy 0.163753 Eh
Thermal correction to Gibbs Free Energy 0.112094 Eh
Sum of electronic and zero-point Energies -414.476020 Eh
Sum of electronic and thermal Energies -414.465128 Eh
Sum of electronic and thermal Enthalpies -414.464184 Eh
Sum of electronic and thermal Free Energies -414.515842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4921 0.0051 -0.2509 0.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0761 -64.5938 -62.9086 -9.7734 -1.7249 -0.5354

Report data Creative Commons License
This HTML file Creative Commons License