GENERAL INFO

Title: 000246836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO
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: -600.252124837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0217 -3.9385 -0.5482 4.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5707 -95.1495 -86.4895 7.6653 1.1223 -1.3245

JOB |

Energies

Energy Value Units
SCF Done: -600.252062546 Eh
Zero-point correction 0.331095 Eh
Thermal correction to Energy 0.347873 Eh
Thermal correction to Enthalpy 0.348817 Eh
Thermal correction to Gibbs Free Energy 0.283686 Eh
Sum of electronic and zero-point Energies -599.920967 Eh
Sum of electronic and thermal Energies -599.904190 Eh
Sum of electronic and thermal Enthalpies -599.903245 Eh
Sum of electronic and thermal Free Energies -599.968377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0091 -3.9753 0.2442 4.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1763 -95.4227 -86.3235 -8.1907 0.6184 0.5387

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