GENERAL INFO

Title: 000231955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O3
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: -997.226384776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6805 -4.7015 0.6534 4.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1011 -131.6749 -127.8319 -0.7509 -5.0483 10.7025

JOB |

Energies

Energy Value Units
SCF Done: -997.226280221 Eh
Zero-point correction 0.408475 Eh
Thermal correction to Energy 0.430108 Eh
Thermal correction to Enthalpy 0.431052 Eh
Thermal correction to Gibbs Free Energy 0.356377 Eh
Sum of electronic and zero-point Energies -996.817805 Eh
Sum of electronic and thermal Energies -996.796172 Eh
Sum of electronic and thermal Enthalpies -996.795228 Eh
Sum of electronic and thermal Free Energies -996.869903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4874 -4.0170 -0.8191 4.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9160 -131.7056 -128.3293 2.7244 -8.5376 -7.9132

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