GENERAL INFO

Title: 000099625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 1 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: -1435.86043889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5431 -4.4868 1.0115 4.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8053 -150.7849 -144.6179 -6.8945 11.4138 5.0632

JOB |

Energies

Energy Value Units
SCF Done: -1435.86037760 Eh
Zero-point correction 0.319354 Eh
Thermal correction to Energy 0.340720 Eh
Thermal correction to Enthalpy 0.341664 Eh
Thermal correction to Gibbs Free Energy 0.262457 Eh
Sum of electronic and zero-point Energies -1435.541023 Eh
Sum of electronic and thermal Energies -1435.519657 Eh
Sum of electronic and thermal Enthalpies -1435.518713 Eh
Sum of electronic and thermal Free Energies -1435.597920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6695 3.9339 0.9672 4.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4557 -143.7158 -143.2230 -9.4466 -12.8870 -1.1048

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