GENERAL INFO

Title: 000054492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34774
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: -997.275843668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0934 -1.5161 -0.7840 2.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2237 -129.5889 -133.6055 1.2940 1.8021 -1.8269

JOB |

Energies

Energy Value Units
SCF Done: -997.275744003 Eh
Zero-point correction 0.407340 Eh
Thermal correction to Energy 0.430085 Eh
Thermal correction to Enthalpy 0.431030 Eh
Thermal correction to Gibbs Free Energy 0.349766 Eh
Sum of electronic and zero-point Energies -996.868404 Eh
Sum of electronic and thermal Energies -996.845659 Eh
Sum of electronic and thermal Enthalpies -996.844714 Eh
Sum of electronic and thermal Free Energies -996.925978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0869 -1.3348 1.0748 2.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1102 -129.4511 -134.2009 -1.6431 1.1701 1.2405

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