GENERAL INFO

Title: 000063413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 3 O 3
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: -1241.64595657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3645 3.9716 4.8125 6.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3120 -144.3063 -162.6507 -14.1240 -2.3810 3.9476

JOB |

Energies

Energy Value Units
SCF Done: -1241.64597767 Eh
Zero-point correction 0.432273 Eh
Thermal correction to Energy 0.457232 Eh
Thermal correction to Enthalpy 0.458176 Eh
Thermal correction to Gibbs Free Energy 0.375533 Eh
Sum of electronic and zero-point Energies -1241.213705 Eh
Sum of electronic and thermal Energies -1241.188745 Eh
Sum of electronic and thermal Enthalpies -1241.187801 Eh
Sum of electronic and thermal Free Energies -1241.270444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3619 -3.9921 4.7956 6.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6544 -145.7266 -162.8644 -15.5463 3.0462 -3.7464

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