GENERAL INFO

Title: 000265593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO
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: -598.979523910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2304 -3.4560 2.3413 4.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8048 -93.8194 -86.7311 -1.0434 -0.6577 2.6269

JOB |

Energies

Energy Value Units
SCF Done: -598.979584511 Eh
Zero-point correction 0.308761 Eh
Thermal correction to Energy 0.323704 Eh
Thermal correction to Enthalpy 0.324648 Eh
Thermal correction to Gibbs Free Energy 0.266944 Eh
Sum of electronic and zero-point Energies -598.670823 Eh
Sum of electronic and thermal Energies -598.655881 Eh
Sum of electronic and thermal Enthalpies -598.654936 Eh
Sum of electronic and thermal Free Energies -598.712641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3589 3.4523 2.2747 4.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6081 -94.0165 -86.5327 -0.6471 0.6256 -2.3194

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