GENERAL INFO

Title: 000056390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 3 O 3
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: -937.142808232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1518 -8.7942 3.8387 9.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5825 -127.5512 -122.9098 2.0873 -6.2319 6.8150

JOB |

Energies

Energy Value Units
SCF Done: -937.142803899 Eh
Zero-point correction 0.379322 Eh
Thermal correction to Energy 0.402991 Eh
Thermal correction to Enthalpy 0.403935 Eh
Thermal correction to Gibbs Free Energy 0.322548 Eh
Sum of electronic and zero-point Energies -936.763481 Eh
Sum of electronic and thermal Energies -936.739813 Eh
Sum of electronic and thermal Enthalpies -936.738869 Eh
Sum of electronic and thermal Free Energies -936.820256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4819 9.7073 -0.5307 9.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5559 -133.0445 -119.5717 -6.4643 4.6233 3.2036

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