GENERAL INFO

Title: 000115497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 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: -1722.54344614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4875 -3.5565 -0.9626 3.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3407 -192.7599 -183.1826 -27.6861 2.2843 1.5746

JOB |

Energies

Energy Value Units
SCF Done: -1722.54335131 Eh
Zero-point correction 0.491969 Eh
Thermal correction to Energy 0.519909 Eh
Thermal correction to Enthalpy 0.520853 Eh
Thermal correction to Gibbs Free Energy 0.427075 Eh
Sum of electronic and zero-point Energies -1722.051382 Eh
Sum of electronic and thermal Energies -1722.023442 Eh
Sum of electronic and thermal Enthalpies -1722.022498 Eh
Sum of electronic and thermal Free Energies -1722.116276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3636 -3.6172 -0.7702 3.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9394 -189.5840 -183.6595 -27.2254 4.0705 2.4092

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