GENERAL INFO

Title: 000040195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -819.114140447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3627 0.7615 -1.2474 1.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5737 -116.6767 -140.4403 3.0139 -1.3174 0.9027

JOB |

Energies

Energy Value Units
SCF Done: -819.114179785 Eh
Zero-point correction 0.324807 Eh
Thermal correction to Energy 0.344548 Eh
Thermal correction to Enthalpy 0.345492 Eh
Thermal correction to Gibbs Free Energy 0.274996 Eh
Sum of electronic and zero-point Energies -818.789373 Eh
Sum of electronic and thermal Energies -818.769631 Eh
Sum of electronic and thermal Enthalpies -818.768687 Eh
Sum of electronic and thermal Free Energies -818.839183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3012 -0.7022 1.2978 1.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2698 -116.1990 -140.4272 -0.9399 2.7564 -1.1247

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