GENERAL INFO

Title: 000018349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15618
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: -997.302071826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1574 0.2378 3.3141 3.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0385 -125.7618 -136.7942 18.5389 10.4055 0.4139

JOB |

Energies

Energy Value Units
SCF Done: -997.302051094 Eh
Zero-point correction 0.402532 Eh
Thermal correction to Energy 0.427949 Eh
Thermal correction to Enthalpy 0.428893 Eh
Thermal correction to Gibbs Free Energy 0.343551 Eh
Sum of electronic and zero-point Energies -996.899519 Eh
Sum of electronic and thermal Energies -996.874102 Eh
Sum of electronic and thermal Enthalpies -996.873158 Eh
Sum of electronic and thermal Free Energies -996.958500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2258 0.3768 -3.2552 3.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9914 -125.8046 -137.1601 -19.0977 8.8550 0.2169

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