GENERAL INFO

Title: 000005016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Br 1 N 1 O 2
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: -953.304888966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6484 -1.4460 1.3211 2.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0267 -134.2494 -145.3950 -6.2619 0.2568 5.9946

JOB |

Energies

Energy Value Units
SCF Done: -953.304920128 Eh
Zero-point correction 0.343203 Eh
Thermal correction to Energy 0.364856 Eh
Thermal correction to Enthalpy 0.365801 Eh
Thermal correction to Gibbs Free Energy 0.290199 Eh
Sum of electronic and zero-point Energies -952.961717 Eh
Sum of electronic and thermal Energies -952.940064 Eh
Sum of electronic and thermal Enthalpies -952.939119 Eh
Sum of electronic and thermal Free Energies -953.014721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2879 1.4035 -1.4845 2.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7625 -142.6624 -147.4695 5.7534 0.6516 4.0909

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