GENERAL INFO

Title: 000281560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17BrN2O4
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: -1156.62356995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5396 -2.1482 2.8660 5.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2401 -157.9723 -154.2600 -2.1706 18.2694 4.8409

JOB |

Energies

Energy Value Units
SCF Done: -1156.62356914 Eh
Zero-point correction 0.324543 Eh
Thermal correction to Energy 0.348541 Eh
Thermal correction to Enthalpy 0.349485 Eh
Thermal correction to Gibbs Free Energy 0.267042 Eh
Sum of electronic and zero-point Energies -1156.299026 Eh
Sum of electronic and thermal Energies -1156.275029 Eh
Sum of electronic and thermal Enthalpies -1156.274084 Eh
Sum of electronic and thermal Free Energies -1156.356528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3683 1.7731 3.2965 5.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8678 -156.3829 -154.5324 -1.5590 -20.1239 -4.9591

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