GENERAL INFO

Title: 000286440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11BrN2
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: -700.170126209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3334 1.5933 0.0004 1.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1949 -91.4651 -118.5394 10.0325 -0.0006 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -700.170116338 Eh
Zero-point correction 0.220225 Eh
Thermal correction to Energy 0.234080 Eh
Thermal correction to Enthalpy 0.235024 Eh
Thermal correction to Gibbs Free Energy 0.178484 Eh
Sum of electronic and zero-point Energies -699.949891 Eh
Sum of electronic and thermal Energies -699.936037 Eh
Sum of electronic and thermal Enthalpies -699.935093 Eh
Sum of electronic and thermal Free Energies -699.991632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7052 -1.4670 0.0004 1.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6648 -88.6522 -118.5409 -0.1069 0.0011 -0.0007

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