GENERAL INFO

Title: 000077158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -509.875861617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3540 3.2110 0.7074 3.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3960 -70.8258 -89.5237 -10.5440 1.3547 1.0123

JOB |

Energies

Energy Value Units
SCF Done: -509.875805534 Eh
Zero-point correction 0.189800 Eh
Thermal correction to Energy 0.202189 Eh
Thermal correction to Enthalpy 0.203134 Eh
Thermal correction to Gibbs Free Energy 0.149535 Eh
Sum of electronic and zero-point Energies -509.686006 Eh
Sum of electronic and thermal Energies -509.673616 Eh
Sum of electronic and thermal Enthalpies -509.672672 Eh
Sum of electronic and thermal Free Energies -509.726271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4937 2.4054 0.7991 3.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2123 -64.1740 -89.4733 2.2882 2.1506 1.1769

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