GENERAL INFO

Title: 000258735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Br2N
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: -620.810478645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9456 5.7468 -0.0004 5.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5793 -106.1052 -123.6401 2.5666 0.0006 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -620.810497397 Eh
Zero-point correction 0.208056 Eh
Thermal correction to Energy 0.222903 Eh
Thermal correction to Enthalpy 0.223847 Eh
Thermal correction to Gibbs Free Energy 0.164135 Eh
Sum of electronic and zero-point Energies -620.602441 Eh
Sum of electronic and thermal Energies -620.587595 Eh
Sum of electronic and thermal Enthalpies -620.586650 Eh
Sum of electronic and thermal Free Energies -620.646362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7138 5.7803 0.0004 5.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6227 -96.8795 -123.6405 -2.8743 0.0007 0.0014

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