GENERAL INFO

Title: 000268877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrN
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: -531.919636990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5252 2.8486 -0.0934 5.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9892 -80.0802 -96.0165 -4.2427 0.1490 -0.4603

JOB |

Energies

Energy Value Units
SCF Done: -531.919660587 Eh
Zero-point correction 0.209319 Eh
Thermal correction to Energy 0.220980 Eh
Thermal correction to Enthalpy 0.221924 Eh
Thermal correction to Gibbs Free Energy 0.170736 Eh
Sum of electronic and zero-point Energies -531.710342 Eh
Sum of electronic and thermal Energies -531.698681 Eh
Sum of electronic and thermal Enthalpies -531.697737 Eh
Sum of electronic and thermal Free Energies -531.748925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9496 2.0284 -0.0364 5.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7934 -78.1836 -96.0235 1.5077 -0.0157 -0.3374

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