GENERAL INFO

Title: 000244291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO
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: -562.162061189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5463 -1.3296 -2.1127 2.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0957 -83.1534 -82.2500 3.5860 12.8788 -2.0027

JOB |

Energies

Energy Value Units
SCF Done: -562.162117760 Eh
Zero-point correction 0.326775 Eh
Thermal correction to Energy 0.342179 Eh
Thermal correction to Enthalpy 0.343123 Eh
Thermal correction to Gibbs Free Energy 0.282721 Eh
Sum of electronic and zero-point Energies -561.835342 Eh
Sum of electronic and thermal Energies -561.819939 Eh
Sum of electronic and thermal Enthalpies -561.818995 Eh
Sum of electronic and thermal Free Energies -561.879397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4191 2.5177 0.1249 2.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8697 -85.4484 -80.8476 -12.0959 -4.5778 0.8749

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