GENERAL INFO

Title: 000121045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 O 2
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: -1455.19708103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0183 2.7322 0.4014 2.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2243 -146.9173 -150.2226 14.4534 9.8538 3.0249

JOB |

Energies

Energy Value Units
SCF Done: -1455.19706796 Eh
Zero-point correction 0.363545 Eh
Thermal correction to Energy 0.384595 Eh
Thermal correction to Enthalpy 0.385539 Eh
Thermal correction to Gibbs Free Energy 0.309997 Eh
Sum of electronic and zero-point Energies -1454.833523 Eh
Sum of electronic and thermal Energies -1454.812473 Eh
Sum of electronic and thermal Enthalpies -1454.811529 Eh
Sum of electronic and thermal Free Energies -1454.887071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1419 -2.6498 -0.5845 2.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9887 -143.2993 -151.7870 14.7046 -4.2435 -1.4121

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