GENERAL INFO

Title: 000209238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -456.969624921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0566 2.9636 0.4401 3.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5797 -90.2518 -77.5385 -7.9530 -0.3823 -3.2105

JOB |

Energies

Energy Value Units
SCF Done: -456.969600426 Eh
Zero-point correction 0.216562 Eh
Thermal correction to Energy 0.229631 Eh
Thermal correction to Enthalpy 0.230575 Eh
Thermal correction to Gibbs Free Energy 0.174101 Eh
Sum of electronic and zero-point Energies -456.753039 Eh
Sum of electronic and thermal Energies -456.739969 Eh
Sum of electronic and thermal Enthalpies -456.739025 Eh
Sum of electronic and thermal Free Energies -456.795500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5533 -0.7465 0.1537 3.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0890 -72.5443 -77.1185 -1.0950 -0.5366 0.5858

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