GENERAL INFO

Title: 000251672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6BrNO2
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: -488.247206510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0729 0.1283 -0.0008 4.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6328 -66.3511 -73.7679 -3.4409 -0.0029 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -488.247201829 Eh
Zero-point correction 0.117250 Eh
Thermal correction to Energy 0.127433 Eh
Thermal correction to Enthalpy 0.128377 Eh
Thermal correction to Gibbs Free Energy 0.079947 Eh
Sum of electronic and zero-point Energies -488.129952 Eh
Sum of electronic and thermal Energies -488.119769 Eh
Sum of electronic and thermal Enthalpies -488.118825 Eh
Sum of electronic and thermal Free Energies -488.167255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0427 0.5127 -0.0008 4.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7943 -65.8165 -73.7683 -1.1950 -0.0034 0.0003

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