GENERAL INFO

Title: 000001243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Br 1 N 1 O 1
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: -800.885340799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9387 1.8998 0.1900 2.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3942 -120.8342 -127.5449 -3.2197 1.3545 -1.1910

JOB |

Energies

Energy Value Units
SCF Done: -800.885355564 Eh
Zero-point correction 0.307250 Eh
Thermal correction to Energy 0.325211 Eh
Thermal correction to Enthalpy 0.326156 Eh
Thermal correction to Gibbs Free Energy 0.260255 Eh
Sum of electronic and zero-point Energies -800.578106 Eh
Sum of electronic and thermal Energies -800.560144 Eh
Sum of electronic and thermal Enthalpies -800.559200 Eh
Sum of electronic and thermal Free Energies -800.625100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0784 1.7971 -0.3639 2.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6599 -121.6709 -127.9640 5.1498 0.8409 0.7381

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