GENERAL INFO

Title: 000297448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192272
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: -599.077102600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9003 2.3143 -2.7053 4.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6276 -89.0637 -84.6582 -5.3844 9.3651 4.5503

JOB |

Energies

Energy Value Units
SCF Done: -599.077147796 Eh
Zero-point correction 0.312336 Eh
Thermal correction to Energy 0.326329 Eh
Thermal correction to Enthalpy 0.327273 Eh
Thermal correction to Gibbs Free Energy 0.271021 Eh
Sum of electronic and zero-point Energies -598.764811 Eh
Sum of electronic and thermal Energies -598.750819 Eh
Sum of electronic and thermal Enthalpies -598.749875 Eh
Sum of electronic and thermal Free Energies -598.806127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1156 2.0780 2.7376 4.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6299 -87.5412 -85.3008 4.7400 10.2701 -3.2513

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