GENERAL INFO

Title: 000219244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Br2N
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: -619.610412330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2985 0.2977 -0.1064 4.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1992 -107.6157 -123.7726 -0.8278 -0.1505 2.2772

JOB |

Energies

Energy Value Units
SCF Done: -619.610376883 Eh
Zero-point correction 0.186972 Eh
Thermal correction to Energy 0.201285 Eh
Thermal correction to Enthalpy 0.202229 Eh
Thermal correction to Gibbs Free Energy 0.142720 Eh
Sum of electronic and zero-point Energies -619.423405 Eh
Sum of electronic and thermal Energies -619.409092 Eh
Sum of electronic and thermal Enthalpies -619.408148 Eh
Sum of electronic and thermal Free Energies -619.467657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3089 0.0060 -0.0875 4.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5029 -107.6024 -123.7213 -1.8358 -0.0554 2.4902

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