GENERAL INFO

Title: 000063971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 Cl 1 N 6 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: -1789.05332798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7604 -0.7346 -0.6375 5.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6170 -193.5311 -194.9689 -0.6379 7.9431 1.1156

JOB |

Energies

Energy Value Units
SCF Done: -1789.05330278 Eh
Zero-point correction 0.401682 Eh
Thermal correction to Energy 0.430557 Eh
Thermal correction to Enthalpy 0.431502 Eh
Thermal correction to Gibbs Free Energy 0.338652 Eh
Sum of electronic and zero-point Energies -1788.651621 Eh
Sum of electronic and thermal Energies -1788.622745 Eh
Sum of electronic and thermal Enthalpies -1788.621801 Eh
Sum of electronic and thermal Free Energies -1788.714651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4570 2.0663 0.2984 5.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9953 -190.9093 -195.7951 -13.8967 -4.9956 1.7555

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