GENERAL INFO

Title: 000269228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13BrN2
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: -777.440743188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4690 -1.3453 -0.0004 2.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5172 -129.9416 -113.2203 -7.9447 -0.0034 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -777.440803610 Eh
Zero-point correction 0.249144 Eh
Thermal correction to Energy 0.264760 Eh
Thermal correction to Enthalpy 0.265704 Eh
Thermal correction to Gibbs Free Energy 0.204182 Eh
Sum of electronic and zero-point Energies -777.191660 Eh
Sum of electronic and thermal Energies -777.176043 Eh
Sum of electronic and thermal Enthalpies -777.175099 Eh
Sum of electronic and thermal Free Energies -777.236621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6793 -0.8500 0.0000 2.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3303 -126.3822 -113.2181 8.7626 0.0015 -0.0118

Report data Creative Commons License
This HTML file Creative Commons License