GENERAL INFO

Title: 000213637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O
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: -939.165436690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5298 0.0566 0.1852 4.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6713 -118.8854 -132.2074 -21.2124 -13.1656 3.0304

JOB |

Energies

Energy Value Units
SCF Done: -939.165395039 Eh
Zero-point correction 0.400120 Eh
Thermal correction to Energy 0.421890 Eh
Thermal correction to Enthalpy 0.422834 Eh
Thermal correction to Gibbs Free Energy 0.345840 Eh
Sum of electronic and zero-point Energies -938.765275 Eh
Sum of electronic and thermal Energies -938.743505 Eh
Sum of electronic and thermal Enthalpies -938.742561 Eh
Sum of electronic and thermal Free Energies -938.819555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5314 0.0893 -0.1210 4.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5074 -120.2981 -132.5688 22.0988 13.5814 2.3474

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