GENERAL INFO

Title: 000243910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28N2O
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: -924.297933010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2472 -1.4576 -2.5901 2.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9817 -135.5016 -131.9954 0.0349 -11.5469 2.6080

JOB |

Energies

Energy Value Units
SCF Done: -924.297643634 Eh
Zero-point correction 0.436510 Eh
Thermal correction to Energy 0.457594 Eh
Thermal correction to Enthalpy 0.458539 Eh
Thermal correction to Gibbs Free Energy 0.383051 Eh
Sum of electronic and zero-point Energies -923.861133 Eh
Sum of electronic and thermal Energies -923.840049 Eh
Sum of electronic and thermal Enthalpies -923.839105 Eh
Sum of electronic and thermal Free Energies -923.914593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3212 -0.6734 -2.8875 2.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8372 -137.2879 -131.5983 7.0097 8.9214 0.9637

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