GENERAL INFO

Title: 000078712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Br 1 N 2 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: -1009.83116513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4189 5.8943 0.0960 8.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9521 -147.4056 -156.7218 5.3443 0.9567 -0.1061

JOB |

Energies

Energy Value Units
SCF Done: -1009.83112086 Eh
Zero-point correction 0.381465 Eh
Thermal correction to Energy 0.406009 Eh
Thermal correction to Enthalpy 0.406953 Eh
Thermal correction to Gibbs Free Energy 0.322516 Eh
Sum of electronic and zero-point Energies -1009.449656 Eh
Sum of electronic and thermal Energies -1009.425112 Eh
Sum of electronic and thermal Enthalpies -1009.424168 Eh
Sum of electronic and thermal Free Energies -1009.508604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5506 -4.5999 -0.2462 8.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0575 -147.6561 -156.6276 1.1351 -0.6755 1.2346

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