GENERAL INFO

Title: 000059535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 36 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -835.105759929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7366 0.3450 -1.7367 14.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4254 -111.9327 -97.5494 6.1586 -10.3829 -2.3322

JOB |

Energies

Energy Value Units
SCF Done: -835.105779751 Eh
Zero-point correction 0.503744 Eh
Thermal correction to Energy 0.528608 Eh
Thermal correction to Enthalpy 0.529552 Eh
Thermal correction to Gibbs Free Energy 0.445794 Eh
Sum of electronic and zero-point Energies -834.602036 Eh
Sum of electronic and thermal Energies -834.577172 Eh
Sum of electronic and thermal Enthalpies -834.576228 Eh
Sum of electronic and thermal Free Energies -834.659986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5901 1.2879 -2.0175 14.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0057 -109.1876 -99.0654 10.6074 -9.6906 -6.0886

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