GENERAL INFO

Title: 000287763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2O
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: -885.026066972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3840 2.6050 -1.3919 3.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0280 -125.8773 -125.4692 -2.5714 -3.5211 5.4071

JOB |

Energies

Energy Value Units
SCF Done: -885.026024374 Eh
Zero-point correction 0.405514 Eh
Thermal correction to Energy 0.426162 Eh
Thermal correction to Enthalpy 0.427107 Eh
Thermal correction to Gibbs Free Energy 0.356683 Eh
Sum of electronic and zero-point Energies -884.620511 Eh
Sum of electronic and thermal Energies -884.599862 Eh
Sum of electronic and thermal Enthalpies -884.598918 Eh
Sum of electronic and thermal Free Energies -884.669341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5569 1.7883 2.1609 3.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3078 -121.4345 -129.9799 3.7145 -0.8014 -3.3323

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