GENERAL INFO

Title: 000004633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -998.477450973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2793 -4.2511 0.5471 5.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2418 -132.5944 -135.9341 14.0381 -1.5589 2.8698

JOB |

Energies

Energy Value Units
SCF Done: -998.477455825 Eh
Zero-point correction 0.427234 Eh
Thermal correction to Energy 0.452830 Eh
Thermal correction to Enthalpy 0.453774 Eh
Thermal correction to Gibbs Free Energy 0.367433 Eh
Sum of electronic and zero-point Energies -998.050222 Eh
Sum of electronic and thermal Energies -998.024626 Eh
Sum of electronic and thermal Enthalpies -998.023681 Eh
Sum of electronic and thermal Free Energies -998.110023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1371 4.3465 0.6264 5.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9808 -134.6095 -135.9622 13.3774 1.1078 -2.8939

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