GENERAL INFO

Title: 000122167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -828.787588047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1985 0.8619 -2.3833 2.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2662 -117.7382 -114.9188 3.7774 -7.3967 -1.7171

JOB |

Energies

Energy Value Units
SCF Done: -828.787549188 Eh
Zero-point correction 0.379686 Eh
Thermal correction to Energy 0.400332 Eh
Thermal correction to Enthalpy 0.401276 Eh
Thermal correction to Gibbs Free Energy 0.329445 Eh
Sum of electronic and zero-point Energies -828.407863 Eh
Sum of electronic and thermal Energies -828.387217 Eh
Sum of electronic and thermal Enthalpies -828.386273 Eh
Sum of electronic and thermal Free Energies -828.458104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1674 0.5094 2.4972 2.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2532 -118.1298 -114.4148 -2.8591 -8.2574 1.3142

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