GENERAL INFO

Title: 000221238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27N3O
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: -940.290122463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6049 -1.8792 0.5437 2.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9190 -125.9660 -131.6070 -9.1318 1.2984 -2.6172

JOB |

Energies

Energy Value Units
SCF Done: -940.290059372 Eh
Zero-point correction 0.419493 Eh
Thermal correction to Energy 0.442767 Eh
Thermal correction to Enthalpy 0.443711 Eh
Thermal correction to Gibbs Free Energy 0.362254 Eh
Sum of electronic and zero-point Energies -939.870567 Eh
Sum of electronic and thermal Energies -939.847293 Eh
Sum of electronic and thermal Enthalpies -939.846349 Eh
Sum of electronic and thermal Free Energies -939.927806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2139 1.3494 -0.9485 2.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4894 -130.0163 -133.1061 -5.2545 4.6451 -0.6035

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