GENERAL INFO

Title: 000242400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12BrNO
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: -683.178605662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4384 1.3997 -0.0010 5.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6030 -116.1756 -105.1818 -6.1070 -0.0038 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -683.178580237 Eh
Zero-point correction 0.221059 Eh
Thermal correction to Energy 0.235063 Eh
Thermal correction to Enthalpy 0.236007 Eh
Thermal correction to Gibbs Free Energy 0.178283 Eh
Sum of electronic and zero-point Energies -682.957521 Eh
Sum of electronic and thermal Energies -682.943518 Eh
Sum of electronic and thermal Enthalpies -682.942573 Eh
Sum of electronic and thermal Free Energies -683.000298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6566 -3.1384 -0.0006 5.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7223 -117.0926 -105.1822 8.0781 -0.0016 0.0024

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