GENERAL INFO

Title: 000024107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 N 2 O 1
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: -1339.65251916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0207 1.8971 -0.2607 1.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1789 -158.2862 -128.0187 -10.6147 -4.2151 9.4502

JOB |

Energies

Energy Value Units
SCF Done: -1339.65254497 Eh
Zero-point correction 0.308775 Eh
Thermal correction to Energy 0.327142 Eh
Thermal correction to Enthalpy 0.328087 Eh
Thermal correction to Gibbs Free Energy 0.262409 Eh
Sum of electronic and zero-point Energies -1339.343770 Eh
Sum of electronic and thermal Energies -1339.325403 Eh
Sum of electronic and thermal Enthalpies -1339.324458 Eh
Sum of electronic and thermal Free Energies -1339.390136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0399 1.9122 -0.0950 1.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6891 -159.8658 -126.7773 -11.3811 -4.8252 6.8389

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