GENERAL INFO

Title: 000035224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 Br 3 N 3
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: -1010.53746486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0002 0.0001 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1949 -184.1567 -190.8026 -0.0413 0.3001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1010.53742336 Eh
Zero-point correction 0.270497 Eh
Thermal correction to Energy 0.293651 Eh
Thermal correction to Enthalpy 0.294595 Eh
Thermal correction to Gibbs Free Energy 0.211593 Eh
Sum of electronic and zero-point Energies -1010.266926 Eh
Sum of electronic and thermal Energies -1010.243773 Eh
Sum of electronic and thermal Enthalpies -1010.242829 Eh
Sum of electronic and thermal Free Energies -1010.325830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0013 0.0002 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2134 -184.1224 -190.8170 -0.0031 0.0271 -0.0074

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