GENERAL INFO

Title: 000195438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Br 1 N 2 O 5
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: -1119.90740117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6911 -1.9167 -0.2837 2.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2498 -141.6973 -152.9862 3.4964 4.6406 -1.6672

JOB |

Energies

Energy Value Units
SCF Done: -1119.90741327 Eh
Zero-point correction 0.352868 Eh
Thermal correction to Energy 0.378791 Eh
Thermal correction to Enthalpy 0.379736 Eh
Thermal correction to Gibbs Free Energy 0.293600 Eh
Sum of electronic and zero-point Energies -1119.554545 Eh
Sum of electronic and thermal Energies -1119.528622 Eh
Sum of electronic and thermal Enthalpies -1119.527678 Eh
Sum of electronic and thermal Free Energies -1119.613814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7779 1.6391 -0.9692 2.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6487 -148.0026 -147.6809 -9.0392 -2.2361 -6.6093

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