GENERAL INFO

Title: 000229259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O4
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: -1147.39351584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8488 2.7224 1.4938 3.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2511 -131.9686 -148.6722 -15.2594 -4.2570 3.0342

JOB |

Energies

Energy Value Units
SCF Done: -1147.39348837 Eh
Zero-point correction 0.393937 Eh
Thermal correction to Energy 0.420150 Eh
Thermal correction to Enthalpy 0.421094 Eh
Thermal correction to Gibbs Free Energy 0.335149 Eh
Sum of electronic and zero-point Energies -1146.999551 Eh
Sum of electronic and thermal Energies -1146.973339 Eh
Sum of electronic and thermal Enthalpies -1146.972394 Eh
Sum of electronic and thermal Free Energies -1147.058339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2541 -2.7650 0.5787 3.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2637 -127.0913 -148.9862 -15.4362 2.3677 -0.1012

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