GENERAL INFO

Title: 000043166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -1074.80037357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5633 -4.1862 -2.2652 5.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3526 -144.7118 -154.0202 4.4371 -3.0172 -0.9408

JOB |

Energies

Energy Value Units
SCF Done: -1074.80029926 Eh
Zero-point correction 0.453907 Eh
Thermal correction to Energy 0.479940 Eh
Thermal correction to Enthalpy 0.480884 Eh
Thermal correction to Gibbs Free Energy 0.395517 Eh
Sum of electronic and zero-point Energies -1074.346393 Eh
Sum of electronic and thermal Energies -1074.320359 Eh
Sum of electronic and thermal Enthalpies -1074.319415 Eh
Sum of electronic and thermal Free Energies -1074.404782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1662 -3.0568 3.7942 5.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5761 -152.9387 -148.0597 -3.5047 -2.1284 -0.5267

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