GENERAL INFO

Title: 000021361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1382.46926068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3070 2.9282 -0.4033 2.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2339 -142.1690 -148.6657 -1.8903 0.5818 1.9295

JOB |

Energies

Energy Value Units
SCF Done: -1382.46920065 Eh
Zero-point correction 0.400835 Eh
Thermal correction to Energy 0.423670 Eh
Thermal correction to Enthalpy 0.424615 Eh
Thermal correction to Gibbs Free Energy 0.347503 Eh
Sum of electronic and zero-point Energies -1382.068366 Eh
Sum of electronic and thermal Energies -1382.045530 Eh
Sum of electronic and thermal Enthalpies -1382.044586 Eh
Sum of electronic and thermal Free Energies -1382.121698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0481 -2.9542 0.3161 2.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6466 -141.4205 -148.5200 1.8385 -0.7413 1.9557

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