GENERAL INFO

Title: 000264952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14BrN
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: -571.134552283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7114 1.2688 0.3976 1.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5414 -95.9948 -102.2529 1.1757 -0.1668 0.8253

JOB |

Energies

Energy Value Units
SCF Done: -571.134539966 Eh
Zero-point correction 0.233900 Eh
Thermal correction to Energy 0.247990 Eh
Thermal correction to Enthalpy 0.248934 Eh
Thermal correction to Gibbs Free Energy 0.191947 Eh
Sum of electronic and zero-point Energies -570.900640 Eh
Sum of electronic and thermal Energies -570.886550 Eh
Sum of electronic and thermal Enthalpies -570.885606 Eh
Sum of electronic and thermal Free Energies -570.942593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7394 -1.2941 0.2308 1.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8246 -94.2173 -102.3703 1.1068 -0.4650 -0.2584

Report data Creative Commons License
This HTML file Creative Commons License