GENERAL INFO

Title: 000183821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -939.124957141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1141 2.6521 -2.7461 3.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4617 -115.2796 -134.7483 -18.5150 3.1010 4.5710

JOB |

Energies

Energy Value Units
SCF Done: -939.124824624 Eh
Zero-point correction 0.397736 Eh
Thermal correction to Energy 0.420354 Eh
Thermal correction to Enthalpy 0.421298 Eh
Thermal correction to Gibbs Free Energy 0.341990 Eh
Sum of electronic and zero-point Energies -938.727088 Eh
Sum of electronic and thermal Energies -938.704471 Eh
Sum of electronic and thermal Enthalpies -938.703526 Eh
Sum of electronic and thermal Free Energies -938.782834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1934 3.2117 2.0582 3.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5238 -125.1863 -132.1357 20.4250 -1.7484 -4.2124

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