GENERAL INFO

Title: 000240975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148255
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: -923.057741876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0165 0.7613 -1.3979 3.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9603 -120.5101 -130.8308 -10.9063 -0.5952 -5.1971

JOB |

Energies

Energy Value Units
SCF Done: -923.057678854 Eh
Zero-point correction 0.407455 Eh
Thermal correction to Energy 0.429842 Eh
Thermal correction to Enthalpy 0.430786 Eh
Thermal correction to Gibbs Free Energy 0.352423 Eh
Sum of electronic and zero-point Energies -922.650224 Eh
Sum of electronic and thermal Energies -922.627837 Eh
Sum of electronic and thermal Enthalpies -922.626893 Eh
Sum of electronic and thermal Free Energies -922.705256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0796 0.6967 1.2925 3.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9966 -129.9699 -129.5455 7.4665 -2.1109 -5.2307

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