GENERAL INFO

Title: 000278557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO2
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: -828.800525301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4058 -0.8696 1.4484 1.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1057 -118.1962 -114.8809 1.7202 4.8365 0.4801

JOB |

Energies

Energy Value Units
SCF Done: -828.800391286 Eh
Zero-point correction 0.379162 Eh
Thermal correction to Energy 0.400577 Eh
Thermal correction to Enthalpy 0.401522 Eh
Thermal correction to Gibbs Free Energy 0.323417 Eh
Sum of electronic and zero-point Energies -828.421229 Eh
Sum of electronic and thermal Energies -828.399814 Eh
Sum of electronic and thermal Enthalpies -828.398870 Eh
Sum of electronic and thermal Free Energies -828.476974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4155 0.4575 -1.6235 1.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0488 -117.6043 -115.4404 -3.2977 -4.7398 1.4798

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