GENERAL INFO

Title: 000057894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35688
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: -1072.40688233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2671 -1.0610 3.5140 5.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8342 -150.0200 -136.3496 16.0840 6.1500 -2.3152

JOB |

Energies

Energy Value Units
SCF Done: -1072.40686178 Eh
Zero-point correction 0.411443 Eh
Thermal correction to Energy 0.434738 Eh
Thermal correction to Enthalpy 0.435683 Eh
Thermal correction to Gibbs Free Energy 0.356725 Eh
Sum of electronic and zero-point Energies -1071.995419 Eh
Sum of electronic and thermal Energies -1071.972123 Eh
Sum of electronic and thermal Enthalpies -1071.971179 Eh
Sum of electronic and thermal Free Energies -1072.050137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3786 -1.0003 -3.3922 5.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7354 -150.0592 -138.2892 -14.2419 0.3373 5.3612

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