GENERAL INFO

Title: 000235148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7BrClN3
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: -907.916655478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0787 2.5486 -2.1173 4.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8209 -90.4800 -86.7394 7.0251 0.3127 1.0925

JOB |

Energies

Energy Value Units
SCF Done: -907.916615611 Eh
Zero-point correction 0.131230 Eh
Thermal correction to Energy 0.143108 Eh
Thermal correction to Enthalpy 0.144052 Eh
Thermal correction to Gibbs Free Energy 0.091607 Eh
Sum of electronic and zero-point Energies -907.785385 Eh
Sum of electronic and thermal Energies -907.773508 Eh
Sum of electronic and thermal Enthalpies -907.772564 Eh
Sum of electronic and thermal Free Energies -907.825009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9979 1.5977 1.3844 4.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6885 -74.2474 -86.0482 -0.8709 -1.1152 2.1300

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