GENERAL INFO

Title: 000063133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 1 N 3 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: -1586.64380407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4613 -0.8782 1.9539 2.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2303 -155.3215 -164.5040 0.8977 -9.9573 9.1115

JOB |

Energies

Energy Value Units
SCF Done: -1586.64374379 Eh
Zero-point correction 0.391176 Eh
Thermal correction to Energy 0.414799 Eh
Thermal correction to Enthalpy 0.415743 Eh
Thermal correction to Gibbs Free Energy 0.335010 Eh
Sum of electronic and zero-point Energies -1586.252567 Eh
Sum of electronic and thermal Energies -1586.228945 Eh
Sum of electronic and thermal Enthalpies -1586.228001 Eh
Sum of electronic and thermal Free Energies -1586.308734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5186 -0.8373 -1.9271 2.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3294 -157.6019 -163.3175 -3.6867 -7.9138 -11.1392

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