GENERAL INFO

Title: 000063800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 Br 1 N 3 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: -951.948322845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3421 -2.3736 -0.2147 5.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1272 -152.4584 -146.5346 7.8742 -4.7444 1.6095

JOB |

Energies

Energy Value Units
SCF Done: -951.948272512 Eh
Zero-point correction 0.391533 Eh
Thermal correction to Energy 0.413671 Eh
Thermal correction to Enthalpy 0.414615 Eh
Thermal correction to Gibbs Free Energy 0.336605 Eh
Sum of electronic and zero-point Energies -951.556740 Eh
Sum of electronic and thermal Energies -951.534602 Eh
Sum of electronic and thermal Enthalpies -951.533657 Eh
Sum of electronic and thermal Free Energies -951.611667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4811 1.7834 1.0000 5.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7896 -150.9401 -146.2757 -7.1073 2.3181 -0.6768

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