GENERAL INFO

Title: 000297108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO3
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: -1020.42154588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7238 -1.2412 -0.9732 3.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7560 -126.7696 -144.1198 3.0766 -9.8335 4.7497

JOB |

Energies

Energy Value Units
SCF Done: -1020.42161077 Eh
Zero-point correction 0.446390 Eh
Thermal correction to Energy 0.469052 Eh
Thermal correction to Enthalpy 0.469996 Eh
Thermal correction to Gibbs Free Energy 0.392907 Eh
Sum of electronic and zero-point Energies -1019.975221 Eh
Sum of electronic and thermal Energies -1019.952559 Eh
Sum of electronic and thermal Enthalpies -1019.951615 Eh
Sum of electronic and thermal Free Energies -1020.028704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6499 0.9632 -1.3988 3.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2286 -130.5107 -140.9494 5.1935 8.8035 -8.7756

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