GENERAL INFO

Title: 000243809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29N3O
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: -979.571165932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5890 1.5558 -0.8766 3.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7984 -128.1517 -144.3342 -7.7844 5.3822 1.8636

JOB |

Energies

Energy Value Units
SCF Done: -979.571180352 Eh
Zero-point correction 0.448560 Eh
Thermal correction to Energy 0.473479 Eh
Thermal correction to Enthalpy 0.474423 Eh
Thermal correction to Gibbs Free Energy 0.390692 Eh
Sum of electronic and zero-point Energies -979.122620 Eh
Sum of electronic and thermal Energies -979.097701 Eh
Sum of electronic and thermal Enthalpies -979.096757 Eh
Sum of electronic and thermal Free Energies -979.180488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5442 1.6291 0.8744 3.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1796 -127.9469 -144.3633 6.5851 5.0867 -1.7744

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