GENERAL INFO

Title: 000026690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 1 O 1
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: -601.439948404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2241 -3.8109 0.0466 4.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7504 -93.9212 -88.4321 -15.7515 0.2048 0.0469

JOB |

Energies

Energy Value Units
SCF Done: -601.439948986 Eh
Zero-point correction 0.350841 Eh
Thermal correction to Energy 0.369760 Eh
Thermal correction to Enthalpy 0.370704 Eh
Thermal correction to Gibbs Free Energy 0.300871 Eh
Sum of electronic and zero-point Energies -601.089108 Eh
Sum of electronic and thermal Energies -601.070189 Eh
Sum of electronic and thermal Enthalpies -601.069245 Eh
Sum of electronic and thermal Free Energies -601.139078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2459 3.8041 0.0072 4.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3881 -94.3572 -88.4317 -15.8905 -0.0402 0.0049

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