GENERAL INFO

Title: 000237579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16Br2N2O2
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: -980.992099195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 5.1373 -0.0196 5.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0206 -164.7428 -152.6606 0.0981 17.9531 0.0251

JOB |

Energies

Energy Value Units
SCF Done: -980.991804431 Eh
Zero-point correction 0.302104 Eh
Thermal correction to Energy 0.322982 Eh
Thermal correction to Enthalpy 0.323926 Eh
Thermal correction to Gibbs Free Energy 0.248465 Eh
Sum of electronic and zero-point Energies -980.689700 Eh
Sum of electronic and thermal Energies -980.668822 Eh
Sum of electronic and thermal Enthalpies -980.667878 Eh
Sum of electronic and thermal Free Energies -980.743340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -5.1370 0.0103 5.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7934 -167.7990 -146.9083 0.0020 -7.9114 0.0270

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