GENERAL INFO

Title: 000045227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -840.379935162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5998 0.9420 0.5108 2.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8166 -131.8523 -132.6033 -0.0276 -1.6184 0.7571

JOB |

Energies

Energy Value Units
SCF Done: -840.379927730 Eh
Zero-point correction 0.349791 Eh
Thermal correction to Energy 0.370258 Eh
Thermal correction to Enthalpy 0.371202 Eh
Thermal correction to Gibbs Free Energy 0.295903 Eh
Sum of electronic and zero-point Energies -840.030137 Eh
Sum of electronic and thermal Energies -840.009670 Eh
Sum of electronic and thermal Enthalpies -840.008725 Eh
Sum of electronic and thermal Free Energies -840.084025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5203 -1.1708 0.4287 2.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8166 -132.3085 -132.6956 -0.9168 1.9631 -0.7787

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