GENERAL INFO

Title: 000063692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 Br 1 N 2 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: -1043.13944697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8465 1.3022 -0.3322 2.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8935 -143.8963 -149.6907 -11.6532 0.7017 -0.1298

JOB |

Energies

Energy Value Units
SCF Done: -1043.13950367 Eh
Zero-point correction 0.301160 Eh
Thermal correction to Energy 0.321598 Eh
Thermal correction to Enthalpy 0.322542 Eh
Thermal correction to Gibbs Free Energy 0.247728 Eh
Sum of electronic and zero-point Energies -1042.838344 Eh
Sum of electronic and thermal Energies -1042.817906 Eh
Sum of electronic and thermal Enthalpies -1042.816962 Eh
Sum of electronic and thermal Free Energies -1042.891776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8858 -1.1806 0.5172 2.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4236 -143.1812 -149.4517 9.1441 -1.6342 -1.1567

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