GENERAL INFO

Title: 000057432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36003
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: -1072.43193648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8138 -2.2848 -2.6607 3.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0479 -138.2192 -141.8628 12.9420 2.7835 6.0703

JOB |

Energies

Energy Value Units
SCF Done: -1072.43172736 Eh
Zero-point correction 0.412096 Eh
Thermal correction to Energy 0.434142 Eh
Thermal correction to Enthalpy 0.435087 Eh
Thermal correction to Gibbs Free Energy 0.359328 Eh
Sum of electronic and zero-point Energies -1072.019631 Eh
Sum of electronic and thermal Energies -1071.997585 Eh
Sum of electronic and thermal Enthalpies -1071.996641 Eh
Sum of electronic and thermal Free Energies -1072.072399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7572 2.9147 2.0015 3.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6177 -135.4312 -144.2017 -13.6236 -0.6940 4.9123

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