GENERAL INFO

Title: 000123538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Br 1 N 1
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: -339.236068650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7823 -1.1136 -0.1097 3.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6064 -53.8814 -67.9866 3.0970 0.2764 0.1436

JOB |

Energies

Energy Value Units
SCF Done: -339.236102255 Eh
Zero-point correction 0.132381 Eh
Thermal correction to Energy 0.141427 Eh
Thermal correction to Enthalpy 0.142371 Eh
Thermal correction to Gibbs Free Energy 0.097864 Eh
Sum of electronic and zero-point Energies -339.103721 Eh
Sum of electronic and thermal Energies -339.094675 Eh
Sum of electronic and thermal Enthalpies -339.093731 Eh
Sum of electronic and thermal Free Energies -339.138239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6842 -1.4103 0.0005 3.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5687 -53.7463 -67.9949 3.5755 -0.0053 -0.0007

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