GENERAL INFO

Title: 000183410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Br 1 N 1 O 2
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: -836.804234851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7552 0.1057 0.1247 2.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2773 -144.1992 -120.8970 0.0818 -0.9404 5.7675

JOB |

Energies

Energy Value Units
SCF Done: -836.804206743 Eh
Zero-point correction 0.277238 Eh
Thermal correction to Energy 0.298047 Eh
Thermal correction to Enthalpy 0.298991 Eh
Thermal correction to Gibbs Free Energy 0.225657 Eh
Sum of electronic and zero-point Energies -836.526969 Eh
Sum of electronic and thermal Energies -836.506160 Eh
Sum of electronic and thermal Enthalpies -836.505215 Eh
Sum of electronic and thermal Free Energies -836.578550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7597 0.0028 -0.0010 2.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8796 -145.4561 -119.5799 0.0460 -0.1491 1.5968

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