GENERAL INFO

Title: 000148067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 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: -1187.50128711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3456 2.2329 -3.1360 3.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7348 -148.3760 -172.8173 25.0055 -10.1886 1.6950

JOB |

Energies

Energy Value Units
SCF Done: -1187.50122217 Eh
Zero-point correction 0.432072 Eh
Thermal correction to Energy 0.458893 Eh
Thermal correction to Enthalpy 0.459837 Eh
Thermal correction to Gibbs Free Energy 0.370348 Eh
Sum of electronic and zero-point Energies -1187.069150 Eh
Sum of electronic and thermal Energies -1187.042329 Eh
Sum of electronic and thermal Enthalpies -1187.041385 Eh
Sum of electronic and thermal Free Energies -1187.130874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4854 2.0774 -3.2228 3.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3710 -154.4537 -168.2225 18.9067 -19.2272 -1.1407

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