GENERAL INFO

Title: 000258219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12BrNO2
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: -758.309362727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3745 3.3400 -0.6914 3.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3804 -108.1003 -119.2226 -13.7623 -4.7879 1.5589

JOB |

Energies

Energy Value Units
SCF Done: -758.309389820 Eh
Zero-point correction 0.226307 Eh
Thermal correction to Energy 0.242602 Eh
Thermal correction to Enthalpy 0.243547 Eh
Thermal correction to Gibbs Free Energy 0.179700 Eh
Sum of electronic and zero-point Energies -758.083083 Eh
Sum of electronic and thermal Energies -758.066787 Eh
Sum of electronic and thermal Enthalpies -758.065843 Eh
Sum of electronic and thermal Free Energies -758.129690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7511 -3.4125 1.1474 3.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7791 -104.5213 -119.1033 18.3464 1.7217 0.4707

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