GENERAL INFO

Title: 000282600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrClN
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: -1026.96189969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9915 -3.1176 0.0008 3.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4775 -106.4556 -112.7113 -12.1459 0.0022 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1026.96185954 Eh
Zero-point correction 0.159289 Eh
Thermal correction to Energy 0.171718 Eh
Thermal correction to Enthalpy 0.172662 Eh
Thermal correction to Gibbs Free Energy 0.118928 Eh
Sum of electronic and zero-point Energies -1026.802570 Eh
Sum of electronic and thermal Energies -1026.790141 Eh
Sum of electronic and thermal Enthalpies -1026.789197 Eh
Sum of electronic and thermal Free Energies -1026.842932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 3.2714 0.0008 3.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1155 -98.3851 -112.7101 -13.9616 -0.0028 0.0008

Report data Creative Commons License
This HTML file Creative Commons License