GENERAL INFO

Title: 000280980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO
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: -561.014437763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8138 -3.4832 0.1457 3.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2964 -86.4673 -81.4310 -3.9703 0.7327 2.4176

JOB |

Energies

Energy Value Units
SCF Done: -561.014611156 Eh
Zero-point correction 0.305015 Eh
Thermal correction to Energy 0.319597 Eh
Thermal correction to Enthalpy 0.320542 Eh
Thermal correction to Gibbs Free Energy 0.261970 Eh
Sum of electronic and zero-point Energies -560.709596 Eh
Sum of electronic and thermal Energies -560.695014 Eh
Sum of electronic and thermal Enthalpies -560.694070 Eh
Sum of electronic and thermal Free Energies -560.752641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7900 2.1153 -2.7864 3.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0702 -85.2764 -82.9399 -2.6581 2.7812 3.3092

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