GENERAL INFO

Title: 000216647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO
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: -637.081367299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9342 2.2287 -0.9606 2.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2922 -90.8079 -90.4528 7.6934 0.3557 -2.7314

JOB |

Energies

Energy Value Units
SCF Done: -637.081383805 Eh
Zero-point correction 0.313932 Eh
Thermal correction to Energy 0.331095 Eh
Thermal correction to Enthalpy 0.332039 Eh
Thermal correction to Gibbs Free Energy 0.266839 Eh
Sum of electronic and zero-point Energies -636.767451 Eh
Sum of electronic and thermal Energies -636.750289 Eh
Sum of electronic and thermal Enthalpies -636.749345 Eh
Sum of electronic and thermal Free Energies -636.814545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9298 -2.3428 0.6400 2.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4774 -88.4191 -93.4309 6.0747 -5.3362 1.2026

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