GENERAL INFO

Title: 000250581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155918
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: -1285.56213000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8309 0.9861 -0.4453 3.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5027 -123.5247 -131.0899 -4.2491 13.7723 1.0718

JOB |

Energies

Energy Value Units
SCF Done: -1285.56208840 Eh
Zero-point correction 0.313699 Eh
Thermal correction to Energy 0.332069 Eh
Thermal correction to Enthalpy 0.333013 Eh
Thermal correction to Gibbs Free Energy 0.266367 Eh
Sum of electronic and zero-point Energies -1285.248390 Eh
Sum of electronic and thermal Energies -1285.230020 Eh
Sum of electronic and thermal Enthalpies -1285.229075 Eh
Sum of electronic and thermal Free Energies -1285.295722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8111 0.5230 1.0250 3.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0347 -125.8147 -126.5246 7.8296 10.8663 -2.6141

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