GENERAL INFO

Title: 000033927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21578
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: -998.478730590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8973 -4.5778 -3.2015 5.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9599 -143.7557 -128.4761 3.1667 -11.5835 -1.8713

JOB |

Energies

Energy Value Units
SCF Done: -998.478682838 Eh
Zero-point correction 0.427609 Eh
Thermal correction to Energy 0.451875 Eh
Thermal correction to Enthalpy 0.452819 Eh
Thermal correction to Gibbs Free Energy 0.369883 Eh
Sum of electronic and zero-point Energies -998.051073 Eh
Sum of electronic and thermal Energies -998.026808 Eh
Sum of electronic and thermal Enthalpies -998.025864 Eh
Sum of electronic and thermal Free Energies -998.108800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1085 4.6749 -2.9883 5.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7533 -145.2813 -128.6503 1.7648 11.9156 1.1697

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