GENERAL INFO

Title: 000010290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 3 O 1
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: -979.563619627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7691 -1.4646 0.9334 2.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5138 -120.7923 -143.8543 -1.2305 4.8089 1.3987

JOB |

Energies

Energy Value Units
SCF Done: -979.563604165 Eh
Zero-point correction 0.447062 Eh
Thermal correction to Energy 0.471939 Eh
Thermal correction to Enthalpy 0.472883 Eh
Thermal correction to Gibbs Free Energy 0.390083 Eh
Sum of electronic and zero-point Energies -979.116542 Eh
Sum of electronic and thermal Energies -979.091665 Eh
Sum of electronic and thermal Enthalpies -979.090721 Eh
Sum of electronic and thermal Free Energies -979.173522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7167 -1.5427 0.9048 2.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1934 -121.0239 -143.9899 0.1329 4.6106 1.2805

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