GENERAL INFO

Title: 000154447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -1072.35195952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7095 6.5020 3.9487 7.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5683 -139.1566 -143.3413 25.7326 16.0041 -0.6018

JOB |

Energies

Energy Value Units
SCF Done: -1072.35192441 Eh
Zero-point correction 0.408041 Eh
Thermal correction to Energy 0.433624 Eh
Thermal correction to Enthalpy 0.434568 Eh
Thermal correction to Gibbs Free Energy 0.349719 Eh
Sum of electronic and zero-point Energies -1071.943883 Eh
Sum of electronic and thermal Energies -1071.918300 Eh
Sum of electronic and thermal Enthalpies -1071.917356 Eh
Sum of electronic and thermal Free Energies -1072.002205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6374 6.4435 -4.0730 7.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6449 -141.7503 -141.7252 -26.2588 17.7262 0.0955

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