GENERAL INFO

Title: 000285293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrN2
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: -508.685254422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5897 -3.6676 0.1329 6.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5603 -83.1570 -87.1633 1.5785 -0.1408 -0.0456

JOB |

Energies

Energy Value Units
SCF Done: -508.685256691 Eh
Zero-point correction 0.168742 Eh
Thermal correction to Energy 0.178461 Eh
Thermal correction to Enthalpy 0.179405 Eh
Thermal correction to Gibbs Free Energy 0.132079 Eh
Sum of electronic and zero-point Energies -508.516514 Eh
Sum of electronic and thermal Energies -508.506796 Eh
Sum of electronic and thermal Enthalpies -508.505851 Eh
Sum of electronic and thermal Free Energies -508.553178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7938 3.3386 0.0004 6.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4321 -83.1989 -87.1657 -4.9155 -0.0011 -0.0009

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