GENERAL INFO

Title: 000217760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25ClN2O
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: -1344.43622253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 2.5480 0.7731 2.6627

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3013 -140.8409 -139.8554 0.9618 -1.2874 -1.7299

JOB |

Energies

Energy Value Units
SCF Done: -1344.43615378 Eh
Zero-point correction 0.397604 Eh
Thermal correction to Energy 0.418236 Eh
Thermal correction to Enthalpy 0.419180 Eh
Thermal correction to Gibbs Free Energy 0.345796 Eh
Sum of electronic and zero-point Energies -1344.038550 Eh
Sum of electronic and thermal Energies -1344.017918 Eh
Sum of electronic and thermal Enthalpies -1344.016974 Eh
Sum of electronic and thermal Free Energies -1344.090358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 0.3860 -2.6345 2.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5571 -139.3346 -141.7645 -2.5199 -0.6616 2.3013

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