GENERAL INFO

Title: 000115493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 Cl 1 N 5
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: -1624.18074630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7997 0.3211 -0.6627 1.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2155 -180.1370 -165.8374 -17.4410 2.7407 0.6310

JOB |

Energies

Energy Value Units
SCF Done: -1624.18072763 Eh
Zero-point correction 0.448891 Eh
Thermal correction to Energy 0.474138 Eh
Thermal correction to Enthalpy 0.475082 Eh
Thermal correction to Gibbs Free Energy 0.389138 Eh
Sum of electronic and zero-point Energies -1623.731836 Eh
Sum of electronic and thermal Energies -1623.706590 Eh
Sum of electronic and thermal Enthalpies -1623.705646 Eh
Sum of electronic and thermal Free Energies -1623.791590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8037 0.1218 0.7145 1.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7881 -178.4762 -166.8992 15.6430 6.6735 -3.7094

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