GENERAL INFO

Title: 000059222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 Br 1 N 1 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: -884.207773899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6980 -0.4105 -3.6902 3.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8501 -157.5611 -142.5594 5.0638 -17.8043 -4.7854

JOB |

Energies

Energy Value Units
SCF Done: -884.207674614 Eh
Zero-point correction 0.449207 Eh
Thermal correction to Energy 0.474360 Eh
Thermal correction to Enthalpy 0.475304 Eh
Thermal correction to Gibbs Free Energy 0.387360 Eh
Sum of electronic and zero-point Energies -883.758468 Eh
Sum of electronic and thermal Energies -883.733315 Eh
Sum of electronic and thermal Enthalpies -883.732370 Eh
Sum of electronic and thermal Free Energies -883.820315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8644 1.1705 -3.4865 3.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3602 -147.6076 -148.3696 11.0410 -10.4595 -11.9158

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