GENERAL INFO

Title: 000099454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 Br 1 Cl 1 N 3 O 2
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: -1139.13960913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4121 2.4317 -1.9929 3.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7777 -124.5443 -108.0898 11.0506 -3.4176 -2.7935

JOB |

Energies

Energy Value Units
SCF Done: -1139.13953298 Eh
Zero-point correction 0.243997 Eh
Thermal correction to Energy 0.261152 Eh
Thermal correction to Enthalpy 0.262096 Eh
Thermal correction to Gibbs Free Energy 0.194589 Eh
Sum of electronic and zero-point Energies -1138.895536 Eh
Sum of electronic and thermal Energies -1138.878381 Eh
Sum of electronic and thermal Enthalpies -1138.877437 Eh
Sum of electronic and thermal Free Energies -1138.944944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9994 2.9275 1.7704 3.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8716 -119.6499 -108.3285 -8.1989 -0.2715 5.7022

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