GENERAL INFO

Title: 000088047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 3 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: -1013.59993174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8418 -1.1487 0.8102 4.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1430 -124.3565 -130.5014 4.4517 10.7428 -3.1554

JOB |

Energies

Energy Value Units
SCF Done: -1013.59995975 Eh
Zero-point correction 0.408059 Eh
Thermal correction to Energy 0.433464 Eh
Thermal correction to Enthalpy 0.434408 Eh
Thermal correction to Gibbs Free Energy 0.350164 Eh
Sum of electronic and zero-point Energies -1013.191901 Eh
Sum of electronic and thermal Energies -1013.166496 Eh
Sum of electronic and thermal Enthalpies -1013.165552 Eh
Sum of electronic and thermal Free Energies -1013.249796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7030 -1.5048 0.8683 4.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4961 -123.7219 -131.3683 2.5241 11.7133 -1.8823

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