GENERAL INFO

Title: 000299627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17BrN2O
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: -740.834856155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9940 1.3008 -3.7524 4.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5672 -110.3795 -114.4024 -9.8018 5.5343 -3.2919

JOB |

Energies

Energy Value Units
SCF Done: -740.834850154 Eh
Zero-point correction 0.283781 Eh
Thermal correction to Energy 0.301585 Eh
Thermal correction to Enthalpy 0.302530 Eh
Thermal correction to Gibbs Free Energy 0.233297 Eh
Sum of electronic and zero-point Energies -740.551069 Eh
Sum of electronic and thermal Energies -740.533265 Eh
Sum of electronic and thermal Enthalpies -740.532321 Eh
Sum of electronic and thermal Free Energies -740.601553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1295 -0.9670 -3.7422 4.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6389 -107.5841 -114.7456 -5.8598 -0.7528 4.6171

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