GENERAL INFO

Title: 000178135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 4 O 2
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: -1299.10347819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3791 1.5474 1.0866 4.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1096 -172.5505 -174.5384 -10.1855 -3.4683 -2.2615

JOB |

Energies

Energy Value Units
SCF Done: -1299.10345009 Eh
Zero-point correction 0.479318 Eh
Thermal correction to Energy 0.506501 Eh
Thermal correction to Enthalpy 0.507446 Eh
Thermal correction to Gibbs Free Energy 0.416734 Eh
Sum of electronic and zero-point Energies -1298.624132 Eh
Sum of electronic and thermal Energies -1298.596949 Eh
Sum of electronic and thermal Enthalpies -1298.596005 Eh
Sum of electronic and thermal Free Energies -1298.686716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3679 -1.4166 -1.2909 4.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.2256 -171.9405 -175.0412 9.6463 4.1915 -1.8909

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