GENERAL INFO

Title: 000206090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18BrNO3
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: -1027.27398493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2307 0.1722 2.5231 4.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9910 -122.6277 -149.1174 -18.2547 -6.8949 3.4178

JOB |

Energies

Energy Value Units
SCF Done: -1027.27389276 Eh
Zero-point correction 0.327622 Eh
Thermal correction to Energy 0.348821 Eh
Thermal correction to Enthalpy 0.349765 Eh
Thermal correction to Gibbs Free Energy 0.276187 Eh
Sum of electronic and zero-point Energies -1026.946271 Eh
Sum of electronic and thermal Energies -1026.925072 Eh
Sum of electronic and thermal Enthalpies -1026.924128 Eh
Sum of electronic and thermal Free Energies -1026.997706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2981 -2.9478 -2.1756 4.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5248 -122.9883 -150.3775 -17.2673 6.9270 1.4124

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