GENERAL INFO

Title: 000218216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129624
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: -960.189670793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1967 0.4260 2.8158 2.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9717 -138.8116 -137.3686 4.2999 3.9178 -13.4578

JOB |

Energies

Energy Value Units
SCF Done: -960.189685308 Eh
Zero-point correction 0.412330 Eh
Thermal correction to Energy 0.433141 Eh
Thermal correction to Enthalpy 0.434085 Eh
Thermal correction to Gibbs Free Energy 0.360648 Eh
Sum of electronic and zero-point Energies -959.777355 Eh
Sum of electronic and thermal Energies -959.756545 Eh
Sum of electronic and thermal Enthalpies -959.755600 Eh
Sum of electronic and thermal Free Energies -959.829037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7128 -0.9920 -2.5803 2.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9932 -126.1416 -139.5721 -3.8307 13.2030 4.4283

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