GENERAL INFO

Title: 000237079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144777
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: -761.852529199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3273 -1.7381 -0.7280 2.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9500 -115.3177 -125.2851 7.7703 -1.9689 -2.7057

JOB |

Energies

Energy Value Units
SCF Done: -761.852476800 Eh
Zero-point correction 0.292578 Eh
Thermal correction to Energy 0.310518 Eh
Thermal correction to Enthalpy 0.311462 Eh
Thermal correction to Gibbs Free Energy 0.243288 Eh
Sum of electronic and zero-point Energies -761.559898 Eh
Sum of electronic and thermal Energies -761.541959 Eh
Sum of electronic and thermal Enthalpies -761.541015 Eh
Sum of electronic and thermal Free Energies -761.609188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9644 -1.7548 -1.1421 2.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4023 -125.4743 -116.5177 -3.6595 -8.3150 3.9801

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