GENERAL INFO

Title: 000044004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 1 O 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: -1398.73493752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9872 1.6074 1.8670 3.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4008 -143.9837 -138.6435 -12.3153 3.7325 -0.1543

JOB |

Energies

Energy Value Units
SCF Done: -1398.73494232 Eh
Zero-point correction 0.320070 Eh
Thermal correction to Energy 0.341730 Eh
Thermal correction to Enthalpy 0.342674 Eh
Thermal correction to Gibbs Free Energy 0.267893 Eh
Sum of electronic and zero-point Energies -1398.414872 Eh
Sum of electronic and thermal Energies -1398.393212 Eh
Sum of electronic and thermal Enthalpies -1398.392268 Eh
Sum of electronic and thermal Free Energies -1398.467049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8806 -1.6767 1.9155 3.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5740 -142.4119 -138.4485 -12.7302 -2.4788 1.0827

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