GENERAL INFO

Title: 000177904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Br 3 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: -574.659616530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5609 2.3450 0.3782 4.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4010 -109.8121 -124.3032 -9.1239 -1.0572 1.7220

JOB |

Energies

Energy Value Units
SCF Done: -574.659599128 Eh
Zero-point correction 0.196004 Eh
Thermal correction to Energy 0.212827 Eh
Thermal correction to Enthalpy 0.213771 Eh
Thermal correction to Gibbs Free Energy 0.148205 Eh
Sum of electronic and zero-point Energies -574.463595 Eh
Sum of electronic and thermal Energies -574.446772 Eh
Sum of electronic and thermal Enthalpies -574.445828 Eh
Sum of electronic and thermal Free Energies -574.511394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1291 -1.0910 0.2896 4.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3068 -106.6014 -124.3606 -2.3964 0.0841 -1.5454

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