GENERAL INFO

Title: 000178470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Br 2 N 4
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: -709.272855254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3318 -3.0783 4.3444 5.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7227 -117.3388 -126.1743 -9.7876 4.2394 9.2608

JOB |

Energies

Energy Value Units
SCF Done: -709.272788633 Eh
Zero-point correction 0.219889 Eh
Thermal correction to Energy 0.237279 Eh
Thermal correction to Enthalpy 0.238223 Eh
Thermal correction to Gibbs Free Energy 0.169096 Eh
Sum of electronic and zero-point Energies -709.052900 Eh
Sum of electronic and thermal Energies -709.035509 Eh
Sum of electronic and thermal Enthalpies -709.034565 Eh
Sum of electronic and thermal Free Energies -709.103693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1575 -2.7806 4.2122 5.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3708 -115.2692 -118.6909 0.9913 -4.1579 7.6184

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