GENERAL INFO

Title: 000250582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18ClNO
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: -1285.53959706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9495 2.3526 -0.8809 2.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7469 -129.9156 -126.7619 10.3596 -6.1510 2.1668

JOB |

Energies

Energy Value Units
SCF Done: -1285.53963120 Eh
Zero-point correction 0.311747 Eh
Thermal correction to Energy 0.330660 Eh
Thermal correction to Enthalpy 0.331604 Eh
Thermal correction to Gibbs Free Energy 0.262817 Eh
Sum of electronic and zero-point Energies -1285.227885 Eh
Sum of electronic and thermal Energies -1285.208972 Eh
Sum of electronic and thermal Enthalpies -1285.208027 Eh
Sum of electronic and thermal Free Energies -1285.276814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8210 1.9242 0.4417 2.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8620 -122.1152 -125.6084 -6.6646 -3.9194 0.8742

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