GENERAL INFO

Title: 000212622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125296
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: -940.319008372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8460 -1.1074 1.1576 3.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7101 -126.4739 -131.3654 -10.8047 2.9598 -4.0781

JOB |

Energies

Energy Value Units
SCF Done: -940.318843492 Eh
Zero-point correction 0.422513 Eh
Thermal correction to Energy 0.443136 Eh
Thermal correction to Enthalpy 0.444080 Eh
Thermal correction to Gibbs Free Energy 0.371956 Eh
Sum of electronic and zero-point Energies -939.896331 Eh
Sum of electronic and thermal Energies -939.875707 Eh
Sum of electronic and thermal Enthalpies -939.874763 Eh
Sum of electronic and thermal Free Energies -939.946888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9556 -1.0802 -0.8743 3.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6825 -122.1359 -133.4621 9.5881 0.0445 1.4401

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