GENERAL INFO

Title: 000144676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -808.818479149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2154 3.6022 -0.0245 3.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2204 -130.6336 -111.6359 -4.2528 0.3130 2.8110

JOB |

Energies

Energy Value Units
SCF Done: -808.818506629 Eh
Zero-point correction 0.399955 Eh
Thermal correction to Energy 0.416033 Eh
Thermal correction to Enthalpy 0.416978 Eh
Thermal correction to Gibbs Free Energy 0.358567 Eh
Sum of electronic and zero-point Energies -808.418551 Eh
Sum of electronic and thermal Energies -808.402473 Eh
Sum of electronic and thermal Enthalpies -808.401529 Eh
Sum of electronic and thermal Free Energies -808.459940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8440 -3.4971 -0.2902 3.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7221 -131.9964 -111.3028 -2.8926 0.3792 0.9550

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