GENERAL INFO

Title: 000021301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1343.21209757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8576 3.1796 -0.3943 3.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4889 -135.7540 -142.8367 -2.2397 1.1004 2.9813

JOB |

Energies

Energy Value Units
SCF Done: -1343.21207361 Eh
Zero-point correction 0.373419 Eh
Thermal correction to Energy 0.394909 Eh
Thermal correction to Enthalpy 0.395853 Eh
Thermal correction to Gibbs Free Energy 0.320818 Eh
Sum of electronic and zero-point Energies -1342.838654 Eh
Sum of electronic and thermal Energies -1342.817164 Eh
Sum of electronic and thermal Enthalpies -1342.816220 Eh
Sum of electronic and thermal Free Energies -1342.891256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 -3.2973 0.3609 3.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1085 -133.9398 -142.7700 3.2005 -1.6689 2.6122

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