GENERAL INFO

Title: 000218450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15BrClN
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: -993.656784673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7808 3.2856 -0.6377 4.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8376 -105.8562 -103.4842 -3.0465 0.6846 -1.1847

JOB |

Energies

Energy Value Units
SCF Done: -993.656778556 Eh
Zero-point correction 0.243387 Eh
Thermal correction to Energy 0.257799 Eh
Thermal correction to Enthalpy 0.258743 Eh
Thermal correction to Gibbs Free Energy 0.199290 Eh
Sum of electronic and zero-point Energies -993.413392 Eh
Sum of electronic and thermal Energies -993.398980 Eh
Sum of electronic and thermal Enthalpies -993.398036 Eh
Sum of electronic and thermal Free Energies -993.457489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7675 -3.3519 0.2146 4.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7405 -101.3073 -104.3026 -0.9958 0.0642 1.6169

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