GENERAL INFO

Title: 000145576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.315438144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7861 -2.6611 0.5080 6.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1915 -90.3827 -77.5865 -6.5214 -3.6112 1.3269

JOB |

Energies

Energy Value Units
SCF Done: -570.315478965 Eh
Zero-point correction 0.224489 Eh
Thermal correction to Energy 0.238337 Eh
Thermal correction to Enthalpy 0.239281 Eh
Thermal correction to Gibbs Free Energy 0.180603 Eh
Sum of electronic and zero-point Energies -570.090990 Eh
Sum of electronic and thermal Energies -570.077142 Eh
Sum of electronic and thermal Enthalpies -570.076198 Eh
Sum of electronic and thermal Free Energies -570.134876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5044 -6.2787 0.8425 7.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3330 -82.0679 -77.6789 -14.7612 -2.4467 0.7722

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