GENERAL INFO

Title: 000161321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101723
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: -1150.31223374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3106 -1.7825 -2.4112 4.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2795 -103.8787 -105.8774 2.2044 1.7875 -5.0147

JOB |

Energies

Energy Value Units
SCF Done: -1150.31224068 Eh
Zero-point correction 0.284315 Eh
Thermal correction to Energy 0.301706 Eh
Thermal correction to Enthalpy 0.302650 Eh
Thermal correction to Gibbs Free Energy 0.236362 Eh
Sum of electronic and zero-point Energies -1150.027925 Eh
Sum of electronic and thermal Energies -1150.010535 Eh
Sum of electronic and thermal Enthalpies -1150.009591 Eh
Sum of electronic and thermal Free Energies -1150.075878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4089 1.2206 2.6157 4.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2074 -102.6383 -107.0245 -4.3048 -2.5346 -4.3247

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