GENERAL INFO

Title: 000054635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1129.37573544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2300 -1.4943 1.1725 2.2628

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9936 -156.5870 -155.6930 -1.4459 -6.9760 -2.7560

JOB |

Energies

Energy Value Units
SCF Done: -1129.37573391 Eh
Zero-point correction 0.425808 Eh
Thermal correction to Energy 0.451260 Eh
Thermal correction to Enthalpy 0.452204 Eh
Thermal correction to Gibbs Free Energy 0.365695 Eh
Sum of electronic and zero-point Energies -1128.949925 Eh
Sum of electronic and thermal Energies -1128.924474 Eh
Sum of electronic and thermal Enthalpies -1128.923530 Eh
Sum of electronic and thermal Free Energies -1129.010038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0861 1.6808 1.0570 2.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3508 -156.2743 -156.3354 1.8305 5.7672 3.3860

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