GENERAL INFO

Title: 000284680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13BrN2
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: -511.020471538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0346 1.9205 -2.7548 4.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3703 -87.0104 -92.7473 5.8808 -6.7828 2.7980

JOB |

Energies

Energy Value Units
SCF Done: -511.020474503 Eh
Zero-point correction 0.209377 Eh
Thermal correction to Energy 0.223013 Eh
Thermal correction to Enthalpy 0.223957 Eh
Thermal correction to Gibbs Free Energy 0.166965 Eh
Sum of electronic and zero-point Energies -510.811097 Eh
Sum of electronic and thermal Energies -510.797462 Eh
Sum of electronic and thermal Enthalpies -510.796518 Eh
Sum of electronic and thermal Free Energies -510.853510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3307 3.6271 1.3778 4.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8641 -81.1925 -89.4898 -11.4481 -2.3543 -2.8179

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