GENERAL INFO

Title: 000153541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1090.59131603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1832 -2.9312 -0.5339 4.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3072 -97.1465 -154.2113 6.8872 -4.7897 2.4747

JOB |

Energies

Energy Value Units
SCF Done: -1090.59128605 Eh
Zero-point correction 0.417206 Eh
Thermal correction to Energy 0.438038 Eh
Thermal correction to Enthalpy 0.438982 Eh
Thermal correction to Gibbs Free Energy 0.367282 Eh
Sum of electronic and zero-point Energies -1090.174080 Eh
Sum of electronic and thermal Energies -1090.153248 Eh
Sum of electronic and thermal Enthalpies -1090.152304 Eh
Sum of electronic and thermal Free Energies -1090.224004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2672 -3.1718 0.4351 5.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1960 -96.3144 -154.1871 -6.6648 -6.2640 0.6246

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