GENERAL INFO

Title: 000271769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2O2
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: -960.173691035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1922 -2.7820 -0.4543 3.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7306 -130.4554 -135.6286 -4.9321 -0.3245 -2.2130

JOB |

Energies

Energy Value Units
SCF Done: -960.173642331 Eh
Zero-point correction 0.410903 Eh
Thermal correction to Energy 0.432535 Eh
Thermal correction to Enthalpy 0.433479 Eh
Thermal correction to Gibbs Free Energy 0.362559 Eh
Sum of electronic and zero-point Energies -959.762739 Eh
Sum of electronic and thermal Energies -959.741107 Eh
Sum of electronic and thermal Enthalpies -959.740163 Eh
Sum of electronic and thermal Free Energies -959.811083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1369 2.6201 -1.1466 3.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3285 -129.8250 -136.5272 -4.4756 1.0023 1.0979

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