GENERAL INFO

Title: 000043029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1142.81821804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2831 3.3899 -4.6775 7.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9770 -156.8062 -155.5610 -5.1307 -11.8534 9.3830

JOB |

Energies

Energy Value Units
SCF Done: -1142.81816535 Eh
Zero-point correction 0.376916 Eh
Thermal correction to Energy 0.403582 Eh
Thermal correction to Enthalpy 0.404526 Eh
Thermal correction to Gibbs Free Energy 0.315954 Eh
Sum of electronic and zero-point Energies -1142.441250 Eh
Sum of electronic and thermal Energies -1142.414583 Eh
Sum of electronic and thermal Enthalpies -1142.413639 Eh
Sum of electronic and thermal Free Energies -1142.502212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5423 3.9732 3.9116 7.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8043 -148.7997 -158.6057 11.2101 -4.0113 -7.3995

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