GENERAL INFO

Title: 000245471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO2
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: -945.362369920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6509 0.2115 -1.0340 2.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7255 -122.7505 -132.4356 7.2310 -4.5063 -1.5578

JOB |

Energies

Energy Value Units
SCF Done: -945.362362563 Eh
Zero-point correction 0.446382 Eh
Thermal correction to Energy 0.467381 Eh
Thermal correction to Enthalpy 0.468325 Eh
Thermal correction to Gibbs Free Energy 0.399047 Eh
Sum of electronic and zero-point Energies -944.915981 Eh
Sum of electronic and thermal Energies -944.894982 Eh
Sum of electronic and thermal Enthalpies -944.894037 Eh
Sum of electronic and thermal Free Energies -944.963315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6528 -0.1866 -1.0338 2.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9535 -122.8716 -132.3668 7.4890 4.6125 1.5974

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