GENERAL INFO

Title: 000073623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -1017.14281159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3048 -0.5738 -3.5504 3.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8171 -152.5139 -134.4876 20.6717 -9.8484 -10.7097

JOB |

Energies

Energy Value Units
SCF Done: -1017.14278103 Eh
Zero-point correction 0.390366 Eh
Thermal correction to Energy 0.415184 Eh
Thermal correction to Enthalpy 0.416128 Eh
Thermal correction to Gibbs Free Energy 0.332462 Eh
Sum of electronic and zero-point Energies -1016.752416 Eh
Sum of electronic and thermal Energies -1016.727597 Eh
Sum of electronic and thermal Enthalpies -1016.726653 Eh
Sum of electronic and thermal Free Energies -1016.810319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0239 0.2327 -3.6791 3.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0945 -143.9271 -133.0855 19.8090 5.5321 14.7199

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