GENERAL INFO

Title: 000053693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35207
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: -1261.02767431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1306 -3.0390 -2.7915 5.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1800 -152.4685 -171.7662 -6.0929 -1.2796 4.7312

JOB |

Energies

Energy Value Units
SCF Done: -1261.02769390 Eh
Zero-point correction 0.471373 Eh
Thermal correction to Energy 0.499112 Eh
Thermal correction to Enthalpy 0.500056 Eh
Thermal correction to Gibbs Free Energy 0.411656 Eh
Sum of electronic and zero-point Energies -1260.556321 Eh
Sum of electronic and thermal Energies -1260.528582 Eh
Sum of electronic and thermal Enthalpies -1260.527638 Eh
Sum of electronic and thermal Free Energies -1260.616038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5366 -3.8533 2.5933 5.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4926 -151.3144 -172.2326 3.8151 0.2698 -3.6081

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