GENERAL INFO

Title: 000290931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Br2N2
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: -753.341035149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 3.8443 3.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2247 -130.5306 -139.6553 21.1991 0.0006 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -753.341034693 Eh
Zero-point correction 0.254364 Eh
Thermal correction to Energy 0.273916 Eh
Thermal correction to Enthalpy 0.274860 Eh
Thermal correction to Gibbs Free Energy 0.201883 Eh
Sum of electronic and zero-point Energies -753.086671 Eh
Sum of electronic and thermal Energies -753.067119 Eh
Sum of electronic and thermal Enthalpies -753.066175 Eh
Sum of electronic and thermal Free Energies -753.139152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 3.8445 3.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1394 -122.6132 -134.6485 19.9272 -0.0014 -0.0008

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