GENERAL INFO

Title: 000042355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 Cl 1 N 2 O 1
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: -1305.19266766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6679 2.9064 -1.8720 4.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5161 -127.4066 -136.9876 -1.7590 -1.2928 1.6781

JOB |

Energies

Energy Value Units
SCF Done: -1305.19267536 Eh
Zero-point correction 0.370498 Eh
Thermal correction to Energy 0.390210 Eh
Thermal correction to Enthalpy 0.391154 Eh
Thermal correction to Gibbs Free Energy 0.320184 Eh
Sum of electronic and zero-point Energies -1304.822177 Eh
Sum of electronic and thermal Energies -1304.802465 Eh
Sum of electronic and thermal Enthalpies -1304.801521 Eh
Sum of electronic and thermal Free Energies -1304.872491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6450 -2.9340 1.8611 4.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2938 -127.5588 -137.0459 1.2176 1.6818 1.7981

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