GENERAL INFO

Title: 000243903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N2O
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: -923.090075839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8809 5.3645 -0.9812 6.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3220 -140.7874 -132.3864 18.7483 0.8057 -0.6350

JOB |

Energies

Energy Value Units
SCF Done: -923.090097866 Eh
Zero-point correction 0.413580 Eh
Thermal correction to Energy 0.433801 Eh
Thermal correction to Enthalpy 0.434745 Eh
Thermal correction to Gibbs Free Energy 0.362628 Eh
Sum of electronic and zero-point Energies -922.676518 Eh
Sum of electronic and thermal Energies -922.656297 Eh
Sum of electronic and thermal Enthalpies -922.655353 Eh
Sum of electronic and thermal Free Energies -922.727470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8980 5.3907 0.7647 6.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3823 -140.9470 -132.4336 -19.7598 1.2837 1.2134

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