GENERAL INFO

Title: 000294137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClN2O
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: -1340.88068423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2022 0.4817 -1.8754 2.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8340 -127.6140 -135.8397 -1.6685 10.5085 2.5032

JOB |

Energies

Energy Value Units
SCF Done: -1340.88068586 Eh
Zero-point correction 0.331642 Eh
Thermal correction to Energy 0.351625 Eh
Thermal correction to Enthalpy 0.352569 Eh
Thermal correction to Gibbs Free Energy 0.278837 Eh
Sum of electronic and zero-point Energies -1340.549044 Eh
Sum of electronic and thermal Energies -1340.529061 Eh
Sum of electronic and thermal Enthalpies -1340.528117 Eh
Sum of electronic and thermal Free Energies -1340.601849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0017 -0.7290 1.9120 2.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4676 -127.3938 -135.0800 1.1264 -11.5314 1.1057

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