GENERAL INFO

Title: 000004411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 4
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: -1018.31757246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6324 5.0335 0.8816 5.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9531 -122.7835 -135.7325 1.4706 0.2406 -9.4483

JOB |

Energies

Energy Value Units
SCF Done: -1018.31748382 Eh
Zero-point correction 0.415084 Eh
Thermal correction to Energy 0.439007 Eh
Thermal correction to Enthalpy 0.439951 Eh
Thermal correction to Gibbs Free Energy 0.359119 Eh
Sum of electronic and zero-point Energies -1017.902400 Eh
Sum of electronic and thermal Energies -1017.878477 Eh
Sum of electronic and thermal Enthalpies -1017.877533 Eh
Sum of electronic and thermal Free Energies -1017.958365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6163 -5.0988 -0.3629 5.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0943 -125.4624 -133.6787 -2.4176 -0.5844 -10.0271

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