GENERAL INFO

Title: 000277060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Br2NO
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: -695.948078176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6216 -2.2967 0.0016 2.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1371 -115.9563 -129.2773 5.9874 0.0070 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -695.948025495 Eh
Zero-point correction 0.212491 Eh
Thermal correction to Energy 0.228986 Eh
Thermal correction to Enthalpy 0.229930 Eh
Thermal correction to Gibbs Free Energy 0.167121 Eh
Sum of electronic and zero-point Energies -695.735535 Eh
Sum of electronic and thermal Energies -695.719040 Eh
Sum of electronic and thermal Enthalpies -695.718096 Eh
Sum of electronic and thermal Free Energies -695.780904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8150 2.2346 0.0016 2.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4784 -117.8578 -129.2770 7.0160 -0.0051 0.0017

Report data Creative Commons License
This HTML file Creative Commons License