GENERAL INFO

Title: 000289773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrNO5
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: -831.410711582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5839 0.9929 1.4246 5.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3859 -107.6532 -105.8816 -7.1120 0.6128 -0.1092

JOB |

Energies

Energy Value Units
SCF Done: -831.410720560 Eh
Zero-point correction 0.210655 Eh
Thermal correction to Energy 0.229545 Eh
Thermal correction to Enthalpy 0.230489 Eh
Thermal correction to Gibbs Free Energy 0.162292 Eh
Sum of electronic and zero-point Energies -831.200066 Eh
Sum of electronic and thermal Energies -831.181176 Eh
Sum of electronic and thermal Enthalpies -831.180231 Eh
Sum of electronic and thermal Free Energies -831.248428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1216 -2.5232 -1.2643 5.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8120 -112.9178 -105.6804 5.9160 -0.8772 -0.0571

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