GENERAL INFO

Title: 000063729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Br 1 N 2 O 1
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: -775.323742145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5524 2.9073 0.0043 4.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7603 -126.7555 -113.7806 -4.0615 -0.0539 -0.2566

JOB |

Energies

Energy Value Units
SCF Done: -775.323794055 Eh
Zero-point correction 0.221406 Eh
Thermal correction to Energy 0.237316 Eh
Thermal correction to Enthalpy 0.238260 Eh
Thermal correction to Gibbs Free Energy 0.175673 Eh
Sum of electronic and zero-point Energies -775.102388 Eh
Sum of electronic and thermal Energies -775.086478 Eh
Sum of electronic and thermal Enthalpies -775.085534 Eh
Sum of electronic and thermal Free Energies -775.148121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9863 2.2749 -0.0065 4.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0790 -123.9319 -113.7788 4.6783 -0.0881 0.2485

Report data Creative Commons License
This HTML file Creative Commons License