GENERAL INFO

Title: 000229257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21BrN2O4
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: -1120.91691740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1020 -2.4882 0.3741 2.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3014 -150.5533 -156.7840 0.4001 1.6894 -1.5345

JOB |

Energies

Energy Value Units
SCF Done: -1120.91688448 Eh
Zero-point correction 0.357535 Eh
Thermal correction to Energy 0.384059 Eh
Thermal correction to Enthalpy 0.385003 Eh
Thermal correction to Gibbs Free Energy 0.297364 Eh
Sum of electronic and zero-point Energies -1120.559349 Eh
Sum of electronic and thermal Energies -1120.532825 Eh
Sum of electronic and thermal Enthalpies -1120.531881 Eh
Sum of electronic and thermal Free Energies -1120.619520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1594 2.5134 0.0122 2.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3299 -148.4977 -157.1319 0.8443 -1.4409 -0.4963

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