GENERAL INFO

Title: 000046710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -921.576847011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.8725 -1.2902 -1.2022 19.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
135.0501 -100.5649 -106.5150 -3.4271 -8.4290 -3.1656

JOB |

Energies

Energy Value Units
SCF Done: -921.576818978 Eh
Zero-point correction 0.406097 Eh
Thermal correction to Energy 0.428739 Eh
Thermal correction to Enthalpy 0.429684 Eh
Thermal correction to Gibbs Free Energy 0.352810 Eh
Sum of electronic and zero-point Energies -921.170722 Eh
Sum of electronic and thermal Energies -921.148080 Eh
Sum of electronic and thermal Enthalpies -921.147135 Eh
Sum of electronic and thermal Free Energies -921.224008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.4116 -0.8727 0.4496 18.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
129.3280 -99.9116 -107.4992 2.5498 -4.5613 2.4126

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