GENERAL INFO

Title: 000198149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120515
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: -958.964823258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2679 0.1947 -0.1750 4.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1263 -120.3675 -133.8527 5.8675 -7.4468 -3.1578

JOB |

Energies

Energy Value Units
SCF Done: -958.964816736 Eh
Zero-point correction 0.387444 Eh
Thermal correction to Energy 0.407673 Eh
Thermal correction to Enthalpy 0.408617 Eh
Thermal correction to Gibbs Free Energy 0.340047 Eh
Sum of electronic and zero-point Energies -958.577373 Eh
Sum of electronic and thermal Energies -958.557144 Eh
Sum of electronic and thermal Enthalpies -958.556199 Eh
Sum of electronic and thermal Free Energies -958.624769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2647 -0.2611 0.1648 4.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7003 -120.5862 -133.7760 -5.8068 7.5547 -3.1355

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