GENERAL INFO

Title: 000066480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -795.201381772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1997 3.7005 0.0046 4.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6183 -125.5766 -122.3530 7.7181 0.0014 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -795.201444543 Eh
Zero-point correction 0.210468 Eh
Thermal correction to Energy 0.226092 Eh
Thermal correction to Enthalpy 0.227036 Eh
Thermal correction to Gibbs Free Energy 0.166693 Eh
Sum of electronic and zero-point Energies -794.990977 Eh
Sum of electronic and thermal Energies -794.975353 Eh
Sum of electronic and thermal Enthalpies -794.974409 Eh
Sum of electronic and thermal Free Energies -795.034751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6903 4.2495 0.0046 4.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3316 -111.3068 -122.3564 17.7122 -0.0037 0.0069

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