GENERAL INFO

Title: 000118505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -756.154762681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2793 5.2788 -1.4356 5.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3516 -97.2006 -113.3421 1.9785 -4.7211 0.0440

JOB |

Energies

Energy Value Units
SCF Done: -756.154792532 Eh
Zero-point correction 0.193654 Eh
Thermal correction to Energy 0.209165 Eh
Thermal correction to Enthalpy 0.210109 Eh
Thermal correction to Gibbs Free Energy 0.148792 Eh
Sum of electronic and zero-point Energies -755.961139 Eh
Sum of electronic and thermal Energies -755.945628 Eh
Sum of electronic and thermal Enthalpies -755.944684 Eh
Sum of electronic and thermal Free Energies -756.006001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1768 3.1888 -1.5460 5.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1537 -99.6238 -113.4913 -6.8150 -0.6271 -4.1497

Report data Creative Commons License
This HTML file Creative Commons License