GENERAL INFO

Title: 000297106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N2O2
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: -998.273309378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3645 0.9496 0.9654 1.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2597 -140.9314 -136.7744 4.3817 5.2340 -10.9370

JOB |

Energies

Energy Value Units
SCF Done: -998.273350394 Eh
Zero-point correction 0.415897 Eh
Thermal correction to Energy 0.438323 Eh
Thermal correction to Enthalpy 0.439267 Eh
Thermal correction to Gibbs Free Energy 0.362839 Eh
Sum of electronic and zero-point Energies -997.857453 Eh
Sum of electronic and thermal Energies -997.835028 Eh
Sum of electronic and thermal Enthalpies -997.834084 Eh
Sum of electronic and thermal Free Energies -997.910512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7941 0.4510 -1.0647 1.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8977 -130.0668 -142.2264 2.5574 11.2074 -5.4239

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