GENERAL INFO

Title: 000045555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 2
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: -958.902243004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0503 -0.6024 -0.3088 8.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0621 -123.2636 -131.0086 -1.9322 -0.5396 0.3537

JOB |

Energies

Energy Value Units
SCF Done: -958.902249236 Eh
Zero-point correction 0.387390 Eh
Thermal correction to Energy 0.407969 Eh
Thermal correction to Enthalpy 0.408913 Eh
Thermal correction to Gibbs Free Energy 0.335304 Eh
Sum of electronic and zero-point Energies -958.514859 Eh
Sum of electronic and thermal Energies -958.494281 Eh
Sum of electronic and thermal Enthalpies -958.493337 Eh
Sum of electronic and thermal Free Energies -958.566945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0310 0.8286 0.2863 8.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0614 -123.4751 -131.0130 3.8259 0.5147 0.3104

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