GENERAL INFO

Title: 000068799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Br 1 N 2
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: -702.497538548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4681 -0.2011 2.0860 2.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2584 -109.1754 -115.7296 5.9958 -6.0047 1.5870

JOB |

Energies

Energy Value Units
SCF Done: -702.497451025 Eh
Zero-point correction 0.260809 Eh
Thermal correction to Energy 0.277911 Eh
Thermal correction to Enthalpy 0.278855 Eh
Thermal correction to Gibbs Free Energy 0.213101 Eh
Sum of electronic and zero-point Energies -702.236642 Eh
Sum of electronic and thermal Energies -702.219540 Eh
Sum of electronic and thermal Enthalpies -702.218596 Eh
Sum of electronic and thermal Free Energies -702.284350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2779 -0.3001 2.1962 2.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2428 -110.0983 -114.6498 7.4592 -6.2769 1.8932

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