GENERAL INFO

Title: 000154554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -645.336538371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0990 0.7871 -1.6310 3.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1579 -105.8302 -97.2095 -2.6567 -9.2509 6.7521

JOB |

Energies

Energy Value Units
SCF Done: -645.336526293 Eh
Zero-point correction 0.230338 Eh
Thermal correction to Energy 0.246178 Eh
Thermal correction to Enthalpy 0.247122 Eh
Thermal correction to Gibbs Free Energy 0.182783 Eh
Sum of electronic and zero-point Energies -645.106188 Eh
Sum of electronic and thermal Energies -645.090349 Eh
Sum of electronic and thermal Enthalpies -645.089404 Eh
Sum of electronic and thermal Free Energies -645.153743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7840 -1.9154 -1.2101 3.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1640 -109.8544 -92.5475 6.2141 10.0761 1.5896

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