GENERAL INFO

Title: 000212425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H33N3O4
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: -1131.32914000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0489 2.1323 -0.7973 2.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7485 -138.9151 -146.9989 8.4526 -11.1693 1.4800

JOB |

Energies

Energy Value Units
SCF Done: -1131.32915036 Eh
Zero-point correction 0.492677 Eh
Thermal correction to Energy 0.521125 Eh
Thermal correction to Enthalpy 0.522069 Eh
Thermal correction to Gibbs Free Energy 0.430239 Eh
Sum of electronic and zero-point Energies -1130.836474 Eh
Sum of electronic and thermal Energies -1130.808025 Eh
Sum of electronic and thermal Enthalpies -1130.807081 Eh
Sum of electronic and thermal Free Energies -1130.898911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0495 -2.1456 0.7600 2.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7050 -138.8696 -147.0184 -8.6716 11.0236 1.6653

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