GENERAL INFO

Title: 000215631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19BrN2O
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: -818.098093542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6757 1.1983 -1.6310 6.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8010 -132.5962 -127.5804 -6.1464 -2.0569 -1.0874

JOB |

Energies

Energy Value Units
SCF Done: -818.098026246 Eh
Zero-point correction 0.314953 Eh
Thermal correction to Energy 0.334967 Eh
Thermal correction to Enthalpy 0.335911 Eh
Thermal correction to Gibbs Free Energy 0.263829 Eh
Sum of electronic and zero-point Energies -817.783073 Eh
Sum of electronic and thermal Energies -817.763059 Eh
Sum of electronic and thermal Enthalpies -817.762115 Eh
Sum of electronic and thermal Free Energies -817.834197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4572 -2.1432 -1.5392 6.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8433 -134.4843 -127.8182 -5.1315 3.7007 1.5530

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