GENERAL INFO

Title: 000180358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109596
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: -1072.39045420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1741 0.4344 2.6305 5.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9696 -119.5493 -138.6702 -4.2903 -8.6944 8.2437

JOB |

Energies

Energy Value Units
SCF Done: -1072.39052623 Eh
Zero-point correction 0.411706 Eh
Thermal correction to Energy 0.435079 Eh
Thermal correction to Enthalpy 0.436023 Eh
Thermal correction to Gibbs Free Energy 0.358068 Eh
Sum of electronic and zero-point Energies -1071.978820 Eh
Sum of electronic and thermal Energies -1071.955448 Eh
Sum of electronic and thermal Enthalpies -1071.954503 Eh
Sum of electronic and thermal Free Energies -1072.032458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8445 -1.9584 -2.5648 5.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0386 -125.9462 -139.8341 8.6136 -10.6374 -1.8403

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