GENERAL INFO

Title: 000030963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20541
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: -884.064571822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0233 -1.1695 -2.6611 3.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2646 -123.6321 -109.0082 -2.7890 1.0591 -4.9819

JOB |

Energies

Energy Value Units
SCF Done: -884.064620771 Eh
Zero-point correction 0.392610 Eh
Thermal correction to Energy 0.416560 Eh
Thermal correction to Enthalpy 0.417504 Eh
Thermal correction to Gibbs Free Energy 0.334803 Eh
Sum of electronic and zero-point Energies -883.672011 Eh
Sum of electronic and thermal Energies -883.648061 Eh
Sum of electronic and thermal Enthalpies -883.647117 Eh
Sum of electronic and thermal Free Energies -883.729818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9713 -2.7207 1.1196 3.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0658 -109.7490 -123.0630 1.7732 2.3569 5.4205

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