GENERAL INFO

Title: 000227812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27N3O2
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: -1015.43399436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4385 -2.4456 0.5669 2.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6133 -117.8077 -144.8103 3.0644 -7.6776 1.3470

JOB |

Energies

Energy Value Units
SCF Done: -1015.43400242 Eh
Zero-point correction 0.422682 Eh
Thermal correction to Energy 0.447489 Eh
Thermal correction to Enthalpy 0.448433 Eh
Thermal correction to Gibbs Free Energy 0.366591 Eh
Sum of electronic and zero-point Energies -1015.011321 Eh
Sum of electronic and thermal Energies -1014.986513 Eh
Sum of electronic and thermal Enthalpies -1014.985569 Eh
Sum of electronic and thermal Free Energies -1015.067411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2796 -2.5477 0.4943 2.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6308 -118.7181 -144.7340 4.4179 -7.5994 2.7389

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