GENERAL INFO

Title: 000014378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -687.685106381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3370 -2.3571 1.2746 2.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8032 -132.7193 -107.7947 -5.8873 0.6087 7.2394

JOB |

Energies

Energy Value Units
SCF Done: -687.685052515 Eh
Zero-point correction 0.296425 Eh
Thermal correction to Energy 0.313605 Eh
Thermal correction to Enthalpy 0.314549 Eh
Thermal correction to Gibbs Free Energy 0.246404 Eh
Sum of electronic and zero-point Energies -687.388627 Eh
Sum of electronic and thermal Energies -687.371448 Eh
Sum of electronic and thermal Enthalpies -687.370504 Eh
Sum of electronic and thermal Free Energies -687.438649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5726 1.2862 -0.8331 2.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5075 -120.0045 -106.3625 10.3412 -0.5101 2.5663

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