GENERAL INFO

Title: 000038565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 Br 1 Cl 1 N 1
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: -1112.59502445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1088 -2.9351 2.1038 3.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2205 -128.6011 -125.8770 14.6966 0.4274 4.5086

JOB |

Energies

Energy Value Units
SCF Done: -1112.59497359 Eh
Zero-point correction 0.346642 Eh
Thermal correction to Energy 0.367333 Eh
Thermal correction to Enthalpy 0.368278 Eh
Thermal correction to Gibbs Free Energy 0.291057 Eh
Sum of electronic and zero-point Energies -1112.248331 Eh
Sum of electronic and thermal Energies -1112.227640 Eh
Sum of electronic and thermal Enthalpies -1112.226696 Eh
Sum of electronic and thermal Free Energies -1112.303916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3694 3.2645 1.3175 3.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2369 -127.4591 -122.5372 14.6416 -1.2286 -5.8063

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