GENERAL INFO

Title: 000272824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16BrNO3
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: -950.040103937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6582 2.0553 -4.2922 4.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9186 -133.2055 -130.9998 17.6249 6.0559 -6.5096

JOB |

Energies

Energy Value Units
SCF Done: -950.040141898 Eh
Zero-point correction 0.292052 Eh
Thermal correction to Energy 0.312839 Eh
Thermal correction to Enthalpy 0.313784 Eh
Thermal correction to Gibbs Free Energy 0.236413 Eh
Sum of electronic and zero-point Energies -949.748090 Eh
Sum of electronic and thermal Energies -949.727303 Eh
Sum of electronic and thermal Enthalpies -949.726358 Eh
Sum of electronic and thermal Free Energies -949.803729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1441 -1.9566 -4.3854 4.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1104 -127.9587 -131.5222 12.0306 -11.5727 6.2224

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