GENERAL INFO

Title: 000195190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 O 3
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: -997.192397457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9526 -2.8426 -3.5716 5.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3482 -123.9899 -141.2861 3.0923 17.0031 -2.7197

JOB |

Energies

Energy Value Units
SCF Done: -997.192398922 Eh
Zero-point correction 0.400831 Eh
Thermal correction to Energy 0.427133 Eh
Thermal correction to Enthalpy 0.428078 Eh
Thermal correction to Gibbs Free Energy 0.344283 Eh
Sum of electronic and zero-point Energies -996.791568 Eh
Sum of electronic and thermal Energies -996.765265 Eh
Sum of electronic and thermal Enthalpies -996.764321 Eh
Sum of electronic and thermal Free Energies -996.848116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8029 2.9049 -3.6414 5.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8320 -124.6059 -142.9167 3.3970 -16.1685 3.6323

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