GENERAL INFO

Title: 000195333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118644
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: -1435.78599686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6918 -1.4921 1.8724 2.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7929 -139.4639 -135.3242 -7.2542 -6.5627 4.1709

JOB |

Energies

Energy Value Units
SCF Done: -1435.78597339 Eh
Zero-point correction 0.315273 Eh
Thermal correction to Energy 0.337461 Eh
Thermal correction to Enthalpy 0.338406 Eh
Thermal correction to Gibbs Free Energy 0.261021 Eh
Sum of electronic and zero-point Energies -1435.470701 Eh
Sum of electronic and thermal Energies -1435.448512 Eh
Sum of electronic and thermal Enthalpies -1435.447568 Eh
Sum of electronic and thermal Free Energies -1435.524952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4263 1.9229 1.6922 2.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2927 -138.2598 -134.3342 -2.1039 7.6618 -3.8651

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