GENERAL INFO

Title: 000023188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1088.28138868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1352 1.1033 0.1736 2.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1925 -134.4571 -151.6466 1.6763 -0.0424 -3.6881

JOB |

Energies

Energy Value Units
SCF Done: -1088.28134899 Eh
Zero-point correction 0.387144 Eh
Thermal correction to Energy 0.408535 Eh
Thermal correction to Enthalpy 0.409480 Eh
Thermal correction to Gibbs Free Energy 0.336628 Eh
Sum of electronic and zero-point Energies -1087.894205 Eh
Sum of electronic and thermal Energies -1087.872814 Eh
Sum of electronic and thermal Enthalpies -1087.871869 Eh
Sum of electronic and thermal Free Energies -1087.944721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1550 1.0518 0.2461 2.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6920 -135.0308 -150.8740 1.2474 -0.9315 -5.1308

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