GENERAL INFO

Title: 000051630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 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: -1223.96278881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6243 4.3596 -2.5645 5.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6162 -152.1107 -183.0376 11.4306 18.7186 0.7182

JOB |

Energies

Energy Value Units
SCF Done: -1223.96269148 Eh
Zero-point correction 0.475104 Eh
Thermal correction to Energy 0.501241 Eh
Thermal correction to Enthalpy 0.502185 Eh
Thermal correction to Gibbs Free Energy 0.413830 Eh
Sum of electronic and zero-point Energies -1223.487587 Eh
Sum of electronic and thermal Energies -1223.461450 Eh
Sum of electronic and thermal Enthalpies -1223.460506 Eh
Sum of electronic and thermal Free Energies -1223.548862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6075 -4.6228 -2.0729 5.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2021 -152.8754 -183.2939 9.7598 -18.8205 -3.5447

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