GENERAL INFO

Title: 000013995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 1 N 3 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: -1511.46936791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7652 1.4333 2.9465 3.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7834 -164.5998 -161.2090 -9.0050 -3.9130 -12.3738

JOB |

Energies

Energy Value Units
SCF Done: -1511.46932599 Eh
Zero-point correction 0.386222 Eh
Thermal correction to Energy 0.409435 Eh
Thermal correction to Enthalpy 0.410379 Eh
Thermal correction to Gibbs Free Energy 0.329536 Eh
Sum of electronic and zero-point Energies -1511.083104 Eh
Sum of electronic and thermal Energies -1511.059891 Eh
Sum of electronic and thermal Enthalpies -1511.058947 Eh
Sum of electronic and thermal Free Energies -1511.139790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5746 1.6149 -2.8960 3.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2859 -163.6623 -160.6600 10.5878 -4.9795 12.4256

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