GENERAL INFO

Title: 000190654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Br 1 N 2 O 3
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: -964.844648973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3585 -2.4183 4.1146 4.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4614 -113.5524 -134.8079 -4.0979 7.0470 1.6522

JOB |

Energies

Energy Value Units
SCF Done: -964.844586907 Eh
Zero-point correction 0.257689 Eh
Thermal correction to Energy 0.277446 Eh
Thermal correction to Enthalpy 0.278390 Eh
Thermal correction to Gibbs Free Energy 0.204634 Eh
Sum of electronic and zero-point Energies -964.586898 Eh
Sum of electronic and thermal Energies -964.567141 Eh
Sum of electronic and thermal Enthalpies -964.566197 Eh
Sum of electronic and thermal Free Energies -964.639953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9155 2.1478 4.3794 4.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0398 -115.5470 -131.0851 -4.2619 -7.9175 1.0302

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