GENERAL INFO

Title: 000124279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Br 1 N 1 O 4
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: -1104.74926857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1047 5.6843 -1.5628 6.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9831 -167.4709 -154.0022 -1.3564 -10.2720 -1.3366

JOB |

Energies

Energy Value Units
SCF Done: -1104.74915187 Eh
Zero-point correction 0.374972 Eh
Thermal correction to Energy 0.398458 Eh
Thermal correction to Enthalpy 0.399402 Eh
Thermal correction to Gibbs Free Energy 0.321414 Eh
Sum of electronic and zero-point Energies -1104.374180 Eh
Sum of electronic and thermal Energies -1104.350694 Eh
Sum of electronic and thermal Enthalpies -1104.349750 Eh
Sum of electronic and thermal Free Energies -1104.427738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3505 -5.8449 -1.7833 6.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9600 -171.4929 -153.7740 -1.7249 9.3435 -0.9699

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