GENERAL INFO

Title: 000284894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14BrNO
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: -570.121308027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6682 1.2208 0.5660 3.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4380 -88.1408 -92.6774 -2.0912 4.1101 -4.3281

JOB |

Energies

Energy Value Units
SCF Done: -570.121329340 Eh
Zero-point correction 0.226929 Eh
Thermal correction to Energy 0.240275 Eh
Thermal correction to Enthalpy 0.241219 Eh
Thermal correction to Gibbs Free Energy 0.185062 Eh
Sum of electronic and zero-point Energies -569.894400 Eh
Sum of electronic and thermal Energies -569.881055 Eh
Sum of electronic and thermal Enthalpies -569.880111 Eh
Sum of electronic and thermal Free Energies -569.936267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6846 1.0833 -0.7197 3.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5005 -87.3948 -93.0393 0.6921 4.3381 4.2191

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