GENERAL INFO

Title: 000246349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12BrNO3
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: -833.471566915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6530 -4.3265 -1.7107 5.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7392 -129.1412 -123.1120 6.7030 10.2605 -2.7325

JOB |

Energies

Energy Value Units
SCF Done: -833.471574703 Eh
Zero-point correction 0.227118 Eh
Thermal correction to Energy 0.245788 Eh
Thermal correction to Enthalpy 0.246732 Eh
Thermal correction to Gibbs Free Energy 0.178722 Eh
Sum of electronic and zero-point Energies -833.244456 Eh
Sum of electronic and thermal Energies -833.225787 Eh
Sum of electronic and thermal Enthalpies -833.224843 Eh
Sum of electronic and thermal Free Energies -833.292852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3692 3.6108 -1.6935 5.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2487 -122.7950 -123.8232 10.3419 -8.8500 0.7261

Report data Creative Commons License
This HTML file Creative Commons License