GENERAL INFO

Title: 000165112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -884.079480648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1645 5.2184 -2.4363 5.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3224 -130.7772 -117.0935 -0.2880 3.0036 7.3096

JOB |

Energies

Energy Value Units
SCF Done: -884.079505027 Eh
Zero-point correction 0.403482 Eh
Thermal correction to Energy 0.421370 Eh
Thermal correction to Enthalpy 0.422314 Eh
Thermal correction to Gibbs Free Energy 0.357935 Eh
Sum of electronic and zero-point Energies -883.676024 Eh
Sum of electronic and thermal Energies -883.658135 Eh
Sum of electronic and thermal Enthalpies -883.657191 Eh
Sum of electronic and thermal Free Energies -883.721570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6147 -4.6958 3.1422 5.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3835 -128.2312 -119.6585 1.3758 -3.8826 8.9486

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