GENERAL INFO

Title: 000252668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159015
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: -997.312425604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1288 -0.4635 -1.1646 4.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9321 -114.3814 -137.1505 4.7480 5.1466 -5.5842

JOB |

Energies

Energy Value Units
SCF Done: -997.312412750 Eh
Zero-point correction 0.406187 Eh
Thermal correction to Energy 0.429307 Eh
Thermal correction to Enthalpy 0.430251 Eh
Thermal correction to Gibbs Free Energy 0.349511 Eh
Sum of electronic and zero-point Energies -996.906226 Eh
Sum of electronic and thermal Energies -996.883106 Eh
Sum of electronic and thermal Enthalpies -996.882161 Eh
Sum of electronic and thermal Free Energies -996.962902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7395 4.1870 -0.7365 4.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9054 -146.8644 -134.2338 3.6435 6.9170 6.4049

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