GENERAL INFO

Title: 000282627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrN
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: -530.715100921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3509 1.8653 0.8682 2.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7502 -89.4974 -91.5810 8.1774 2.6185 7.1457

JOB |

Energies

Energy Value Units
SCF Done: -530.715120050 Eh
Zero-point correction 0.184705 Eh
Thermal correction to Energy 0.196810 Eh
Thermal correction to Enthalpy 0.197754 Eh
Thermal correction to Gibbs Free Energy 0.145160 Eh
Sum of electronic and zero-point Energies -530.530415 Eh
Sum of electronic and thermal Energies -530.518311 Eh
Sum of electronic and thermal Enthalpies -530.517366 Eh
Sum of electronic and thermal Free Energies -530.569960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8678 2.2902 -0.2459 2.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4969 -77.7493 -97.5322 8.4806 -1.9390 1.7698

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