GENERAL INFO

Title: 000030291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20980
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: -884.055845170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3439 -1.8672 -0.1159 2.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9285 -106.1431 -124.9456 1.2017 5.3041 -4.0341

JOB |

Energies

Energy Value Units
SCF Done: -884.055816230 Eh
Zero-point correction 0.393969 Eh
Thermal correction to Energy 0.417136 Eh
Thermal correction to Enthalpy 0.418080 Eh
Thermal correction to Gibbs Free Energy 0.338875 Eh
Sum of electronic and zero-point Energies -883.661847 Eh
Sum of electronic and thermal Energies -883.638680 Eh
Sum of electronic and thermal Enthalpies -883.637736 Eh
Sum of electronic and thermal Free Energies -883.716941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0437 -2.0413 0.2206 2.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2659 -104.9594 -125.8225 -0.3023 5.2334 1.9001

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