GENERAL INFO

Title: 000038728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 N 2 O 3
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: -1489.91270066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8835 1.5695 0.1747 6.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4510 -121.2531 -152.1791 5.9151 -6.0062 9.7391

JOB |

Energies

Energy Value Units
SCF Done: -1489.91267483 Eh
Zero-point correction 0.313545 Eh
Thermal correction to Energy 0.335476 Eh
Thermal correction to Enthalpy 0.336420 Eh
Thermal correction to Gibbs Free Energy 0.260826 Eh
Sum of electronic and zero-point Energies -1489.599130 Eh
Sum of electronic and thermal Energies -1489.577199 Eh
Sum of electronic and thermal Enthalpies -1489.576254 Eh
Sum of electronic and thermal Free Energies -1489.651848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0505 -0.3329 0.6295 6.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1705 -122.3600 -149.8538 -3.4451 7.1670 -10.3980

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