GENERAL INFO

Title: 000229550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141499
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: -530.711216952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7309 3.4079 -0.6481 4.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2073 -83.4529 -91.7721 8.2059 -1.4510 -5.1887

JOB |

Energies

Energy Value Units
SCF Done: -530.711207850 Eh
Zero-point correction 0.184516 Eh
Thermal correction to Energy 0.196683 Eh
Thermal correction to Enthalpy 0.197627 Eh
Thermal correction to Gibbs Free Energy 0.144899 Eh
Sum of electronic and zero-point Energies -530.526692 Eh
Sum of electronic and thermal Energies -530.514525 Eh
Sum of electronic and thermal Enthalpies -530.513581 Eh
Sum of electronic and thermal Free Energies -530.566309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5926 2.4870 -0.6308 4.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2544 -75.8977 -94.2406 -1.5595 1.1385 1.0702

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