GENERAL INFO

Title: 000293466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrNO2
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: -606.083965524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9758 -1.0938 -0.6189 1.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3059 -97.2547 -92.7472 -1.7314 2.5462 6.1308

JOB |

Energies

Energy Value Units
SCF Done: -606.084023207 Eh
Zero-point correction 0.203717 Eh
Thermal correction to Energy 0.217536 Eh
Thermal correction to Enthalpy 0.218480 Eh
Thermal correction to Gibbs Free Energy 0.158644 Eh
Sum of electronic and zero-point Energies -605.880306 Eh
Sum of electronic and thermal Energies -605.866487 Eh
Sum of electronic and thermal Enthalpies -605.865543 Eh
Sum of electronic and thermal Free Energies -605.925380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8192 -0.8468 -1.0693 1.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9277 -99.5983 -87.7677 -6.4826 -0.0625 0.2180

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