GENERAL INFO

Title: 000228393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142375
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: -570.214669421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7476 -2.8241 0.0016 4.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5411 -89.4816 -95.7930 -1.3258 0.0091 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -570.214605974 Eh
Zero-point correction 0.225521 Eh
Thermal correction to Energy 0.239839 Eh
Thermal correction to Enthalpy 0.240783 Eh
Thermal correction to Gibbs Free Energy 0.182001 Eh
Sum of electronic and zero-point Energies -569.989085 Eh
Sum of electronic and thermal Energies -569.974767 Eh
Sum of electronic and thermal Enthalpies -569.973823 Eh
Sum of electronic and thermal Free Energies -570.032605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5897 3.0221 0.0033 4.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5958 -90.2523 -95.7922 1.6864 -0.0050 -0.0091

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