GENERAL INFO

Title: 000224121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14BrNO3
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: -948.834613918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4282 0.2447 -0.0012 2.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6643 -145.6508 -139.9436 18.3310 -0.0052 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -948.834605701 Eh
Zero-point correction 0.269500 Eh
Thermal correction to Energy 0.289617 Eh
Thermal correction to Enthalpy 0.290561 Eh
Thermal correction to Gibbs Free Energy 0.218199 Eh
Sum of electronic and zero-point Energies -948.565106 Eh
Sum of electronic and thermal Energies -948.544988 Eh
Sum of electronic and thermal Enthalpies -948.544044 Eh
Sum of electronic and thermal Free Energies -948.616406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4312 0.2134 0.0007 2.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9378 -145.3887 -139.9435 -20.3820 -0.0054 0.0018

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