GENERAL INFO

Title: 000278418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO2
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: -712.199930796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1881 -3.8742 0.2982 5.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7493 -92.3022 -96.8192 -14.5172 1.6381 -2.6805

JOB |

Energies

Energy Value Units
SCF Done: -712.199905692 Eh
Zero-point correction 0.312466 Eh
Thermal correction to Energy 0.331630 Eh
Thermal correction to Enthalpy 0.332574 Eh
Thermal correction to Gibbs Free Energy 0.263988 Eh
Sum of electronic and zero-point Energies -711.887440 Eh
Sum of electronic and thermal Energies -711.868276 Eh
Sum of electronic and thermal Enthalpies -711.867332 Eh
Sum of electronic and thermal Free Energies -711.935918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8086 -4.9222 0.7205 5.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2792 -104.7711 -97.2160 -18.2112 3.7303 -0.0101

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