GENERAL INFO

Title: 000274781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O4
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: -1071.16494363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1792 1.0323 1.9411 4.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8855 -138.4886 -151.3989 9.1510 14.2840 -5.1978

JOB |

Energies

Energy Value Units
SCF Done: -1071.16473922 Eh
Zero-point correction 0.389251 Eh
Thermal correction to Energy 0.411336 Eh
Thermal correction to Enthalpy 0.412280 Eh
Thermal correction to Gibbs Free Energy 0.332158 Eh
Sum of electronic and zero-point Energies -1070.775488 Eh
Sum of electronic and thermal Energies -1070.753403 Eh
Sum of electronic and thermal Enthalpies -1070.752459 Eh
Sum of electronic and thermal Free Energies -1070.832581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6259 -0.9417 -0.1133 4.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6647 -141.8391 -138.4609 12.6737 -0.3806 2.9944

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