GENERAL INFO

Title: 000160776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101905
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: -1722.57597481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3534 3.1941 -1.1394 7.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0407 -160.7457 -190.2175 6.8173 11.5318 4.1111

JOB |

Energies

Energy Value Units
SCF Done: -1722.57597365 Eh
Zero-point correction 0.493219 Eh
Thermal correction to Energy 0.521482 Eh
Thermal correction to Enthalpy 0.522426 Eh
Thermal correction to Gibbs Free Energy 0.429320 Eh
Sum of electronic and zero-point Energies -1722.082754 Eh
Sum of electronic and thermal Energies -1722.054492 Eh
Sum of electronic and thermal Enthalpies -1722.053547 Eh
Sum of electronic and thermal Free Energies -1722.146654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8842 -1.6289 -1.3524 7.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5239 -168.7099 -191.4854 23.0711 -16.1165 -2.0786

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