GENERAL INFO

Title: 000210619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18BrNO2
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: -761.908755287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8486 -2.3191 -2.1650 3.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3139 -111.3264 -119.4583 14.5972 3.7773 -8.9976

JOB |

Energies

Energy Value Units
SCF Done: -761.908668711 Eh
Zero-point correction 0.291530 Eh
Thermal correction to Energy 0.309900 Eh
Thermal correction to Enthalpy 0.310844 Eh
Thermal correction to Gibbs Free Energy 0.244647 Eh
Sum of electronic and zero-point Energies -761.617139 Eh
Sum of electronic and thermal Energies -761.598769 Eh
Sum of electronic and thermal Enthalpies -761.597825 Eh
Sum of electronic and thermal Free Energies -761.664021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9951 -2.2780 2.1458 3.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4103 -109.3602 -119.3622 -14.0400 6.7308 9.5434

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