GENERAL INFO

Title: 000213777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16BrFN2
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: -726.782096370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6526 -3.3554 0.3103 5.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5450 -106.8550 -106.7021 0.6923 -2.8147 -0.3785

JOB |

Energies

Energy Value Units
SCF Done: -726.782136259 Eh
Zero-point correction 0.264403 Eh
Thermal correction to Energy 0.281634 Eh
Thermal correction to Enthalpy 0.282579 Eh
Thermal correction to Gibbs Free Energy 0.216658 Eh
Sum of electronic and zero-point Energies -726.517733 Eh
Sum of electronic and thermal Energies -726.500502 Eh
Sum of electronic and thermal Enthalpies -726.499558 Eh
Sum of electronic and thermal Free Energies -726.565479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0035 -2.4144 -1.4604 5.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0017 -105.0135 -107.4865 -2.0844 -1.8270 -0.1164

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