GENERAL INFO

Title: 000279659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175270
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: -998.212230487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0518 -2.1808 0.6534 3.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2242 -115.3440 -140.5451 -17.0877 -0.1370 5.2930

JOB |

Energies

Energy Value Units
SCF Done: -998.212128621 Eh
Zero-point correction 0.411897 Eh
Thermal correction to Energy 0.434572 Eh
Thermal correction to Enthalpy 0.435516 Eh
Thermal correction to Gibbs Free Energy 0.359294 Eh
Sum of electronic and zero-point Energies -997.800232 Eh
Sum of electronic and thermal Energies -997.777556 Eh
Sum of electronic and thermal Enthalpies -997.776612 Eh
Sum of electronic and thermal Free Energies -997.852835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2202 -1.7717 1.1516 3.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7568 -119.0897 -141.2219 -17.8061 3.2470 0.5158

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