GENERAL INFO

Title: 000293051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrClNO
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: -990.340161736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9021 -0.7568 1.2160 1.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1344 -105.0095 -100.2819 0.0321 11.5925 -2.4576

JOB |

Energies

Energy Value Units
SCF Done: -990.340188871 Eh
Zero-point correction 0.190297 Eh
Thermal correction to Energy 0.204578 Eh
Thermal correction to Enthalpy 0.205522 Eh
Thermal correction to Gibbs Free Energy 0.144087 Eh
Sum of electronic and zero-point Energies -990.149892 Eh
Sum of electronic and thermal Energies -990.135611 Eh
Sum of electronic and thermal Enthalpies -990.134667 Eh
Sum of electronic and thermal Free Energies -990.196102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0121 -0.5926 -1.2209 1.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8648 -105.6926 -99.4795 1.3165 11.8560 3.3950

Report data Creative Commons License
This HTML file Creative Commons License