GENERAL INFO

Title: 000018741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 Cl 1 N 4 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: -1645.23904478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5988 0.0418 -3.1048 3.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3137 -168.5445 -192.8415 3.1695 -0.2518 15.4449

JOB |

Energies

Energy Value Units
SCF Done: -1645.23912392 Eh
Zero-point correction 0.458601 Eh
Thermal correction to Energy 0.485032 Eh
Thermal correction to Enthalpy 0.485976 Eh
Thermal correction to Gibbs Free Energy 0.399425 Eh
Sum of electronic and zero-point Energies -1644.780523 Eh
Sum of electronic and thermal Energies -1644.754092 Eh
Sum of electronic and thermal Enthalpies -1644.753148 Eh
Sum of electronic and thermal Free Energies -1644.839698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3684 0.2120 3.2070 3.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2357 -173.3780 -190.3334 -4.7220 1.2337 -17.3484

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