GENERAL INFO

Title: 000107262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85254
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: -456.963978665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5442 0.9936 0.3512 1.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7265 -81.0946 -84.8242 5.5849 0.2284 -0.3850

JOB |

Energies

Energy Value Units
SCF Done: -456.963979627 Eh
Zero-point correction 0.216097 Eh
Thermal correction to Energy 0.228965 Eh
Thermal correction to Enthalpy 0.229909 Eh
Thermal correction to Gibbs Free Energy 0.175321 Eh
Sum of electronic and zero-point Energies -456.747883 Eh
Sum of electronic and thermal Energies -456.735015 Eh
Sum of electronic and thermal Enthalpies -456.734071 Eh
Sum of electronic and thermal Free Energies -456.788658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4386 1.0001 -0.4632 1.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0029 -78.5977 -84.9093 -6.2986 0.8485 -0.3877

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