GENERAL INFO

Title: 000053721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Br 1 N 1 O 3
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: -718.105009322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9554 -1.4154 -1.6827 2.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1084 -107.7351 -102.6604 -12.8375 -7.9372 -4.4886

JOB |

Energies

Energy Value Units
SCF Done: -718.105082833 Eh
Zero-point correction 0.191570 Eh
Thermal correction to Energy 0.206029 Eh
Thermal correction to Enthalpy 0.206974 Eh
Thermal correction to Gibbs Free Energy 0.147165 Eh
Sum of electronic and zero-point Energies -717.913513 Eh
Sum of electronic and thermal Energies -717.899054 Eh
Sum of electronic and thermal Enthalpies -717.898109 Eh
Sum of electronic and thermal Free Energies -717.957918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0715 1.5529 1.4788 2.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8622 -110.5910 -101.8039 14.9354 7.3342 -4.1102

Report data Creative Commons License
This HTML file Creative Commons License