GENERAL INFO

Title: 000057559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1260.96691425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3079 2.4894 -0.1320 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7358 -171.4168 -170.7135 0.2870 8.0866 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1260.96690523 Eh
Zero-point correction 0.468932 Eh
Thermal correction to Energy 0.497252 Eh
Thermal correction to Enthalpy 0.498197 Eh
Thermal correction to Gibbs Free Energy 0.402711 Eh
Sum of electronic and zero-point Energies -1260.497973 Eh
Sum of electronic and thermal Energies -1260.469653 Eh
Sum of electronic and thermal Enthalpies -1260.468709 Eh
Sum of electronic and thermal Free Energies -1260.564194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2399 2.4193 0.6316 2.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9800 -171.9354 -170.5056 -1.7067 8.0713 -0.1787

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