GENERAL INFO

Title: 000274774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169643
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: -828.803743140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7290 3.0742 3.8510 4.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4364 -121.3944 -112.7575 3.2728 -4.9001 -1.5928

JOB |

Energies

Energy Value Units
SCF Done: -828.803722329 Eh
Zero-point correction 0.377405 Eh
Thermal correction to Energy 0.399045 Eh
Thermal correction to Enthalpy 0.399989 Eh
Thermal correction to Gibbs Free Energy 0.326396 Eh
Sum of electronic and zero-point Energies -828.426317 Eh
Sum of electronic and thermal Energies -828.404678 Eh
Sum of electronic and thermal Enthalpies -828.403734 Eh
Sum of electronic and thermal Free Energies -828.477326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8166 3.1781 3.7480 4.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0098 -122.2678 -112.5754 3.2042 -4.3856 -1.5146

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