GENERAL INFO

Title: 000294226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21ClN2O
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: -1342.07387334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 1.2324 -1.3652 1.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8118 -126.6065 -139.1864 -2.3908 -3.2615 -4.8204

JOB |

Energies

Energy Value Units
SCF Done: -1342.07402034 Eh
Zero-point correction 0.352374 Eh
Thermal correction to Energy 0.373772 Eh
Thermal correction to Enthalpy 0.374716 Eh
Thermal correction to Gibbs Free Energy 0.296736 Eh
Sum of electronic and zero-point Energies -1341.721646 Eh
Sum of electronic and thermal Energies -1341.700248 Eh
Sum of electronic and thermal Enthalpies -1341.699304 Eh
Sum of electronic and thermal Free Energies -1341.777284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5736 1.2506 -1.3044 1.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9820 -131.3165 -139.8152 8.3142 -5.8206 -0.6789

Report data Creative Commons License
This HTML file Creative Commons License