GENERAL INFO

Title: 000158243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97163
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: -828.785081709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9779 2.2216 -0.4638 2.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5628 -113.5001 -120.6115 8.9562 1.8143 0.7531

JOB |

Energies

Energy Value Units
SCF Done: -828.785127609 Eh
Zero-point correction 0.380480 Eh
Thermal correction to Energy 0.400834 Eh
Thermal correction to Enthalpy 0.401778 Eh
Thermal correction to Gibbs Free Energy 0.330824 Eh
Sum of electronic and zero-point Energies -828.404648 Eh
Sum of electronic and thermal Energies -828.384294 Eh
Sum of electronic and thermal Enthalpies -828.383350 Eh
Sum of electronic and thermal Free Energies -828.454304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9096 2.2622 0.4038 2.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7683 -112.9395 -120.6267 -9.7683 1.7867 -1.0111

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