GENERAL INFO

Title: 000058262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Br 1 N 1 O 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: -298.990512513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0269 -1.9607 0.5898 2.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8100 -46.0721 -50.2811 -9.0495 -0.5424 0.6529

JOB |

Energies

Energy Value Units
SCF Done: -298.990475452 Eh
Zero-point correction 0.095841 Eh
Thermal correction to Energy 0.103795 Eh
Thermal correction to Enthalpy 0.104739 Eh
Thermal correction to Gibbs Free Energy 0.060903 Eh
Sum of electronic and zero-point Energies -298.894634 Eh
Sum of electronic and thermal Energies -298.886681 Eh
Sum of electronic and thermal Enthalpies -298.885737 Eh
Sum of electronic and thermal Free Energies -298.929572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3986 -1.5911 0.8707 2.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7297 -43.0998 -50.5311 -6.3073 2.1852 0.8306

Report data Creative Commons License
This HTML file Creative Commons License