GENERAL INFO

Title: 000245801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152155
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: -560.997598267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7544 3.8000 0.6756 4.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1752 -89.2978 -80.0264 -4.1216 0.3849 0.9063

JOB |

Energies

Energy Value Units
SCF Done: -560.997561179 Eh
Zero-point correction 0.304767 Eh
Thermal correction to Energy 0.319141 Eh
Thermal correction to Enthalpy 0.320085 Eh
Thermal correction to Gibbs Free Energy 0.263041 Eh
Sum of electronic and zero-point Energies -560.692795 Eh
Sum of electronic and thermal Energies -560.678420 Eh
Sum of electronic and thermal Enthalpies -560.677476 Eh
Sum of electronic and thermal Free Energies -560.734520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5009 -3.9205 -0.5930 4.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6182 -90.0486 -80.0408 3.2386 -0.3862 1.2006

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