GENERAL INFO

Title: 000152829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1006.45960165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6812 -0.1438 2.1074 4.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3866 -138.2118 -144.9132 5.7846 -11.9510 1.9528

JOB |

Energies

Energy Value Units
SCF Done: -1006.45962702 Eh
Zero-point correction 0.330518 Eh
Thermal correction to Energy 0.352382 Eh
Thermal correction to Enthalpy 0.353327 Eh
Thermal correction to Gibbs Free Energy 0.277978 Eh
Sum of electronic and zero-point Energies -1006.129109 Eh
Sum of electronic and thermal Energies -1006.107245 Eh
Sum of electronic and thermal Enthalpies -1006.106300 Eh
Sum of electronic and thermal Free Energies -1006.181649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7749 -0.3028 1.9154 4.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2518 -137.3111 -143.6620 4.2293 11.8587 0.3861

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