GENERAL INFO

Title: 000026648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 4
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: -1093.22395926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2844 1.0984 -0.1965 3.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6670 -132.0120 -145.1696 14.2912 1.8331 5.6693

JOB |

Energies

Energy Value Units
SCF Done: -1093.22389177 Eh
Zero-point correction 0.404511 Eh
Thermal correction to Energy 0.429132 Eh
Thermal correction to Enthalpy 0.430076 Eh
Thermal correction to Gibbs Free Energy 0.346029 Eh
Sum of electronic and zero-point Energies -1092.819381 Eh
Sum of electronic and thermal Energies -1092.794760 Eh
Sum of electronic and thermal Enthalpies -1092.793816 Eh
Sum of electronic and thermal Free Energies -1092.877862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2945 0.7849 -0.7504 3.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1937 -130.0320 -146.8140 12.8501 -5.4908 -2.9164

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