GENERAL INFO

Title: 000057900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35679
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: -997.280713303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8151 -0.7271 3.0767 5.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1563 -139.5598 -133.8465 -7.0540 0.6195 -2.1790

JOB |

Energies

Energy Value Units
SCF Done: -997.280732586 Eh
Zero-point correction 0.406984 Eh
Thermal correction to Energy 0.430676 Eh
Thermal correction to Enthalpy 0.431620 Eh
Thermal correction to Gibbs Free Energy 0.349152 Eh
Sum of electronic and zero-point Energies -996.873748 Eh
Sum of electronic and thermal Energies -996.850057 Eh
Sum of electronic and thermal Enthalpies -996.849113 Eh
Sum of electronic and thermal Free Energies -996.931581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8051 0.8933 3.0486 5.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8261 -139.3431 -134.3103 -7.0389 -0.3485 2.3874

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