GENERAL INFO

Title: 000247868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150958
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: -637.094452592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6824 1.2162 -0.6182 1.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5430 -87.9953 -98.3897 -5.4236 -4.4685 -1.6514

JOB |

Energies

Energy Value Units
SCF Done: -637.094484971 Eh
Zero-point correction 0.312068 Eh
Thermal correction to Energy 0.328866 Eh
Thermal correction to Enthalpy 0.329810 Eh
Thermal correction to Gibbs Free Energy 0.267822 Eh
Sum of electronic and zero-point Energies -636.782417 Eh
Sum of electronic and thermal Energies -636.765619 Eh
Sum of electronic and thermal Enthalpies -636.764675 Eh
Sum of electronic and thermal Free Energies -636.826663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5929 -1.0938 -0.8826 1.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9976 -89.7457 -97.0383 -5.7410 3.6939 3.6255

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