GENERAL INFO

Title: 000039575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -1119.42292264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2132 0.9920 -0.6456 1.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7080 -154.8361 -163.3593 -0.1216 12.2740 3.1396

JOB |

Energies

Energy Value Units
SCF Done: -1119.42285074 Eh
Zero-point correction 0.326019 Eh
Thermal correction to Energy 0.347606 Eh
Thermal correction to Enthalpy 0.348550 Eh
Thermal correction to Gibbs Free Energy 0.273748 Eh
Sum of electronic and zero-point Energies -1119.096832 Eh
Sum of electronic and thermal Energies -1119.075245 Eh
Sum of electronic and thermal Enthalpies -1119.074301 Eh
Sum of electronic and thermal Free Energies -1119.149102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3122 0.9566 0.6587 1.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7089 -154.3649 -159.4436 0.1553 15.9039 -3.1529

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