GENERAL INFO

Title: 000290323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O4
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: -1072.39886519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4895 -4.0302 1.8865 5.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0492 -116.6048 -142.6421 11.3309 20.2154 4.6511

JOB |

Energies

Energy Value Units
SCF Done: -1072.39882356 Eh
Zero-point correction 0.411261 Eh
Thermal correction to Energy 0.436215 Eh
Thermal correction to Enthalpy 0.437159 Eh
Thermal correction to Gibbs Free Energy 0.351376 Eh
Sum of electronic and zero-point Energies -1071.987562 Eh
Sum of electronic and thermal Energies -1071.962609 Eh
Sum of electronic and thermal Enthalpies -1071.961665 Eh
Sum of electronic and thermal Free Energies -1072.047448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3280 -4.1689 -1.7889 5.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4034 -117.8082 -140.5918 -10.1139 21.0781 -5.8629

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