GENERAL INFO

Title: 000249665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12BrNO2
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: -796.386779413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 -3.4907 -0.7092 3.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2483 -127.7875 -120.3313 7.4927 0.5693 -0.1586

JOB |

Energies

Energy Value Units
SCF Done: -796.386797649 Eh
Zero-point correction 0.231612 Eh
Thermal correction to Energy 0.247749 Eh
Thermal correction to Enthalpy 0.248694 Eh
Thermal correction to Gibbs Free Energy 0.186637 Eh
Sum of electronic and zero-point Energies -796.155186 Eh
Sum of electronic and thermal Energies -796.139048 Eh
Sum of electronic and thermal Enthalpies -796.138104 Eh
Sum of electronic and thermal Free Energies -796.200161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6916 -3.4562 0.5119 3.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5723 -131.9007 -120.3319 2.3071 -0.1438 -0.0515

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