GENERAL INFO

Title: 000237700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO
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: -639.510721212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9679 0.1420 3.7702 3.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7414 -88.7699 -99.8409 0.2750 -11.0263 -4.1458

JOB |

Energies

Energy Value Units
SCF Done: -639.510721730 Eh
Zero-point correction 0.360209 Eh
Thermal correction to Energy 0.377792 Eh
Thermal correction to Enthalpy 0.378736 Eh
Thermal correction to Gibbs Free Energy 0.313153 Eh
Sum of electronic and zero-point Energies -639.150512 Eh
Sum of electronic and thermal Energies -639.132929 Eh
Sum of electronic and thermal Enthalpies -639.131985 Eh
Sum of electronic and thermal Free Energies -639.197569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9610 -0.2452 -3.7666 3.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6606 -89.0059 -99.9290 -0.0138 11.0028 -4.3929

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