GENERAL INFO

Title: 000178975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 4 O 3
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: -1296.87077850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0236 -2.0693 -2.5443 5.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7805 -166.0982 -159.3057 6.7578 -17.4101 -2.1483

JOB |

Energies

Energy Value Units
SCF Done: -1296.87073434 Eh
Zero-point correction 0.442910 Eh
Thermal correction to Energy 0.470701 Eh
Thermal correction to Enthalpy 0.471645 Eh
Thermal correction to Gibbs Free Energy 0.379314 Eh
Sum of electronic and zero-point Energies -1296.427825 Eh
Sum of electronic and thermal Energies -1296.400033 Eh
Sum of electronic and thermal Enthalpies -1296.399089 Eh
Sum of electronic and thermal Free Energies -1296.491420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0260 -2.3566 2.2769 5.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4310 -166.2013 -158.7359 -5.0625 -17.7810 1.1788

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