GENERAL INFO

Title: 000050520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 3 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: -1167.43071956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7639 -1.3261 -0.0098 3.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3234 -155.4188 -167.2118 -13.4429 -4.4180 3.1444

JOB |

Energies

Energy Value Units
SCF Done: -1167.43069219 Eh
Zero-point correction 0.430002 Eh
Thermal correction to Energy 0.455950 Eh
Thermal correction to Enthalpy 0.456894 Eh
Thermal correction to Gibbs Free Energy 0.369091 Eh
Sum of electronic and zero-point Energies -1167.000690 Eh
Sum of electronic and thermal Energies -1166.974743 Eh
Sum of electronic and thermal Enthalpies -1166.973798 Eh
Sum of electronic and thermal Free Energies -1167.061602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0267 -0.4795 0.0796 3.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4164 -161.1184 -167.6373 -6.4460 -4.2949 1.0599

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