GENERAL INFO

Title: 000287383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17BrN2O
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: -855.018979258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3161 0.6901 -0.9121 3.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8006 -116.8568 -135.7738 -10.8186 2.2016 -1.1830

JOB |

Energies

Energy Value Units
SCF Done: -855.018985115 Eh
Zero-point correction 0.301046 Eh
Thermal correction to Energy 0.320392 Eh
Thermal correction to Enthalpy 0.321336 Eh
Thermal correction to Gibbs Free Energy 0.251557 Eh
Sum of electronic and zero-point Energies -854.717939 Eh
Sum of electronic and thermal Energies -854.698593 Eh
Sum of electronic and thermal Enthalpies -854.697649 Eh
Sum of electronic and thermal Free Energies -854.767428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4156 0.5992 -0.5272 3.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6589 -115.7693 -134.7868 -7.9656 -1.5479 3.9938

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