GENERAL INFO

Title: 000241651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18ClN
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: -1134.27837253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3605 1.4890 0.3066 2.8077

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2967 -104.3997 -110.3666 -1.0003 -2.1115 4.4759

JOB |

Energies

Energy Value Units
SCF Done: -1134.27836278 Eh
Zero-point correction 0.295546 Eh
Thermal correction to Energy 0.312782 Eh
Thermal correction to Enthalpy 0.313726 Eh
Thermal correction to Gibbs Free Energy 0.248258 Eh
Sum of electronic and zero-point Energies -1133.982817 Eh
Sum of electronic and thermal Energies -1133.965581 Eh
Sum of electronic and thermal Enthalpies -1133.964637 Eh
Sum of electronic and thermal Free Energies -1134.030105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5883 -1.0537 -0.2697 2.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5525 -104.7915 -110.4156 -3.2437 1.1215 4.6624

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