GENERAL INFO

Title: 000271284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Br2N
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: -466.175339060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7151 1.6042 -0.0005 1.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1043 -96.7897 -97.3505 2.9814 0.0007 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -466.175325854 Eh
Zero-point correction 0.139523 Eh
Thermal correction to Energy 0.150531 Eh
Thermal correction to Enthalpy 0.151476 Eh
Thermal correction to Gibbs Free Energy 0.100378 Eh
Sum of electronic and zero-point Energies -466.035803 Eh
Sum of electronic and thermal Energies -466.024794 Eh
Sum of electronic and thermal Enthalpies -466.023850 Eh
Sum of electronic and thermal Free Energies -466.074948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1854 -1.2963 0.0005 1.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4219 -89.6147 -97.3486 7.1809 0.0002 -0.0006

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