GENERAL INFO

Title: 000291704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18ClNO3
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: -1435.86233234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2183 -4.5224 -0.2310 5.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2646 -153.7314 -133.8185 -10.4061 9.0273 -2.5915

JOB |

Energies

Energy Value Units
SCF Done: -1435.86227858 Eh
Zero-point correction 0.320031 Eh
Thermal correction to Energy 0.341085 Eh
Thermal correction to Enthalpy 0.342029 Eh
Thermal correction to Gibbs Free Energy 0.264965 Eh
Sum of electronic and zero-point Energies -1435.542248 Eh
Sum of electronic and thermal Energies -1435.521193 Eh
Sum of electronic and thermal Enthalpies -1435.520249 Eh
Sum of electronic and thermal Free Energies -1435.597314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4344 2.2949 0.7056 5.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1992 -142.5485 -131.5049 -5.2705 -9.2817 4.3562

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