GENERAL INFO

Title: 000297488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187069
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: -599.077608257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4738 2.0783 1.5791 4.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3854 -87.4063 -83.0993 8.7436 7.7432 1.0149

JOB |

Energies

Energy Value Units
SCF Done: -599.077424837 Eh
Zero-point correction 0.312085 Eh
Thermal correction to Energy 0.325312 Eh
Thermal correction to Enthalpy 0.326256 Eh
Thermal correction to Gibbs Free Energy 0.271906 Eh
Sum of electronic and zero-point Energies -598.765340 Eh
Sum of electronic and thermal Energies -598.752113 Eh
Sum of electronic and thermal Enthalpies -598.751169 Eh
Sum of electronic and thermal Free Energies -598.805519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6146 -1.7752 1.6318 4.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3920 -85.1327 -84.1794 6.9528 -8.2815 -1.7316

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