GENERAL INFO

Title: 000052936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1360.67952727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7148 -1.0423 0.1859 2.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1304 -134.7708 -130.4818 4.9484 -6.5642 -3.1425

JOB |

Energies

Energy Value Units
SCF Done: -1360.67950298 Eh
Zero-point correction 0.313648 Eh
Thermal correction to Energy 0.334785 Eh
Thermal correction to Enthalpy 0.335729 Eh
Thermal correction to Gibbs Free Energy 0.262985 Eh
Sum of electronic and zero-point Energies -1360.365855 Eh
Sum of electronic and thermal Energies -1360.344718 Eh
Sum of electronic and thermal Enthalpies -1360.343774 Eh
Sum of electronic and thermal Free Energies -1360.416518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7886 0.9185 0.1302 2.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5148 -132.7403 -131.8693 5.5124 5.5811 3.7899

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