GENERAL INFO

Title: 000247867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO
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: -637.097149842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6460 0.2030 0.2328 2.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0296 -93.3190 -96.8955 2.3359 -5.4172 2.6030

JOB |

Energies

Energy Value Units
SCF Done: -637.097167825 Eh
Zero-point correction 0.312292 Eh
Thermal correction to Energy 0.329259 Eh
Thermal correction to Enthalpy 0.330203 Eh
Thermal correction to Gibbs Free Energy 0.266717 Eh
Sum of electronic and zero-point Energies -636.784875 Eh
Sum of electronic and thermal Energies -636.767909 Eh
Sum of electronic and thermal Enthalpies -636.766964 Eh
Sum of electronic and thermal Free Energies -636.830450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6458 0.2515 0.1847 2.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3234 -93.6655 -96.9169 2.3905 -4.8534 2.8779

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