GENERAL INFO

Title: 000045972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -922.528575552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3833 -0.3341 0.5331 10.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7859 -94.6856 -121.4211 -18.3755 4.8365 -1.2645

JOB |

Energies

Energy Value Units
SCF Done: -922.528528638 Eh
Zero-point correction 0.417352 Eh
Thermal correction to Energy 0.438666 Eh
Thermal correction to Enthalpy 0.439610 Eh
Thermal correction to Gibbs Free Energy 0.366862 Eh
Sum of electronic and zero-point Energies -922.111177 Eh
Sum of electronic and thermal Energies -922.089863 Eh
Sum of electronic and thermal Enthalpies -922.088919 Eh
Sum of electronic and thermal Free Energies -922.161666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9773 -1.9736 0.2833 10.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0794 -88.1827 -121.6075 -25.9575 2.6531 -1.1135

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