GENERAL INFO

Title: 000234700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137999
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: -560.983810804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7805 -3.4261 -0.8976 3.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8369 -83.6269 -82.6888 3.5563 -1.1380 -1.5278

JOB |

Energies

Energy Value Units
SCF Done: -560.983809241 Eh
Zero-point correction 0.299716 Eh
Thermal correction to Energy 0.316644 Eh
Thermal correction to Enthalpy 0.317588 Eh
Thermal correction to Gibbs Free Energy 0.253440 Eh
Sum of electronic and zero-point Energies -560.684094 Eh
Sum of electronic and thermal Energies -560.667165 Eh
Sum of electronic and thermal Enthalpies -560.666221 Eh
Sum of electronic and thermal Free Energies -560.730369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1753 3.3764 1.3132 3.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7994 -84.3773 -83.6184 0.0913 1.3379 -2.0852

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