GENERAL INFO

Title: 000181032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Br 1 N 2 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: -816.910285388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3215 1.4001 0.3105 1.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0214 -126.5077 -128.5379 -14.3164 3.3691 1.9423

JOB |

Energies

Energy Value Units
SCF Done: -816.910277520 Eh
Zero-point correction 0.296249 Eh
Thermal correction to Energy 0.314127 Eh
Thermal correction to Enthalpy 0.315071 Eh
Thermal correction to Gibbs Free Energy 0.249861 Eh
Sum of electronic and zero-point Energies -816.614028 Eh
Sum of electronic and thermal Energies -816.596151 Eh
Sum of electronic and thermal Enthalpies -816.595207 Eh
Sum of electronic and thermal Free Energies -816.660417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7051 -1.2425 0.3436 1.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4992 -117.9780 -128.3166 -17.8863 -3.5768 -0.6033

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