GENERAL INFO

Title: 000059634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 N 3 O 1
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: -867.217959852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0618 1.4019 -2.3440 4.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
8.4614 -95.1001 -103.2010 -18.1159 -14.1007 -0.2890

JOB |

Energies

Energy Value Units
SCF Done: -867.217964126 Eh
Zero-point correction 0.486844 Eh
Thermal correction to Energy 0.507218 Eh
Thermal correction to Enthalpy 0.508162 Eh
Thermal correction to Gibbs Free Energy 0.438312 Eh
Sum of electronic and zero-point Energies -866.731120 Eh
Sum of electronic and thermal Energies -866.710746 Eh
Sum of electronic and thermal Enthalpies -866.709802 Eh
Sum of electronic and thermal Free Energies -866.779652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2493 -1.7838 2.0953 4.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
10.2432 -96.4235 -103.5243 10.1022 15.6321 0.4470

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