GENERAL INFO

Title: 000032114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 N 2
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: -1150.31342094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6866 0.7281 -0.0901 2.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6651 -109.3381 -105.0421 0.7689 9.9403 -4.4360

JOB |

Energies

Energy Value Units
SCF Done: -1150.31346314 Eh
Zero-point correction 0.285107 Eh
Thermal correction to Energy 0.302546 Eh
Thermal correction to Enthalpy 0.303490 Eh
Thermal correction to Gibbs Free Energy 0.237188 Eh
Sum of electronic and zero-point Energies -1150.028356 Eh
Sum of electronic and thermal Energies -1150.010917 Eh
Sum of electronic and thermal Enthalpies -1150.009973 Eh
Sum of electronic and thermal Free Energies -1150.076275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7230 -0.5832 -0.0587 2.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5789 -108.4097 -105.7694 -0.9499 -9.8146 4.2701

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