GENERAL INFO

Title: 000055217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34314
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: -997.270454700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6537 -1.2056 2.7528 4.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8221 -133.6027 -125.9277 -6.3373 1.4038 -7.4177

JOB |

Energies

Energy Value Units
SCF Done: -997.270452560 Eh
Zero-point correction 0.405426 Eh
Thermal correction to Energy 0.428447 Eh
Thermal correction to Enthalpy 0.429391 Eh
Thermal correction to Gibbs Free Energy 0.352009 Eh
Sum of electronic and zero-point Energies -996.865027 Eh
Sum of electronic and thermal Energies -996.842006 Eh
Sum of electronic and thermal Enthalpies -996.841062 Eh
Sum of electronic and thermal Free Energies -996.918443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4941 -3.1412 -0.5494 4.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8138 -120.1629 -137.9659 6.1585 -4.7256 0.7803

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