GENERAL INFO

Title: 000046132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31477
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: -998.480104292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2032 0.3034 -1.1131 1.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8521 -122.8850 -136.2979 6.4104 -4.9794 -1.1488

JOB |

Energies

Energy Value Units
SCF Done: -998.480042773 Eh
Zero-point correction 0.426920 Eh
Thermal correction to Energy 0.452435 Eh
Thermal correction to Enthalpy 0.453379 Eh
Thermal correction to Gibbs Free Energy 0.366922 Eh
Sum of electronic and zero-point Energies -998.053122 Eh
Sum of electronic and thermal Energies -998.027608 Eh
Sum of electronic and thermal Enthalpies -998.026664 Eh
Sum of electronic and thermal Free Energies -998.113120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1942 0.4574 1.0609 1.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4145 -123.1850 -136.6550 -6.7932 -4.0450 -0.7717

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