GENERAL INFO

Title: 000289856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183063
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: -1020.54553240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3435 1.6208 -0.0340 2.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0882 -135.3547 -140.9440 -18.4686 0.4837 -0.1279

JOB |

Energies

Energy Value Units
SCF Done: -1020.54551187 Eh
Zero-point correction 0.444329 Eh
Thermal correction to Energy 0.469938 Eh
Thermal correction to Enthalpy 0.470882 Eh
Thermal correction to Gibbs Free Energy 0.383775 Eh
Sum of electronic and zero-point Energies -1020.101183 Eh
Sum of electronic and thermal Energies -1020.075574 Eh
Sum of electronic and thermal Enthalpies -1020.074630 Eh
Sum of electronic and thermal Free Energies -1020.161737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3645 -1.5903 0.0029 2.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8065 -135.5865 -140.9467 -18.3257 -0.0437 -0.0120

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