GENERAL INFO

Title: 000253291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Br3N
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: -364.777600927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0415 1.8653 -0.0458 2.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2410 -89.3618 -93.4085 4.4687 -0.0099 0.0907

JOB |

Energies

Energy Value Units
SCF Done: -364.777596242 Eh
Zero-point correction 0.110712 Eh
Thermal correction to Energy 0.122847 Eh
Thermal correction to Enthalpy 0.123791 Eh
Thermal correction to Gibbs Free Energy 0.069583 Eh
Sum of electronic and zero-point Energies -364.666884 Eh
Sum of electronic and thermal Energies -364.654750 Eh
Sum of electronic and thermal Enthalpies -364.653805 Eh
Sum of electronic and thermal Free Energies -364.708013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3307 1.4888 0.0003 2.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9034 -88.6713 -93.4085 3.7322 -0.0010 0.0011

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