GENERAL INFO

Title: 000180714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106579
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: -509.875514193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2625 -1.5595 -0.4459 2.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5973 -67.5186 -89.4789 -9.3290 2.3409 1.8417

JOB |

Energies

Energy Value Units
SCF Done: -509.875518068 Eh
Zero-point correction 0.189790 Eh
Thermal correction to Energy 0.202181 Eh
Thermal correction to Enthalpy 0.203125 Eh
Thermal correction to Gibbs Free Energy 0.149591 Eh
Sum of electronic and zero-point Energies -509.685728 Eh
Sum of electronic and thermal Energies -509.673337 Eh
Sum of electronic and thermal Enthalpies -509.672393 Eh
Sum of electronic and thermal Free Energies -509.725927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3526 1.3511 0.6236 2.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4690 -66.1397 -89.0946 5.5970 -2.1284 2.9589

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