GENERAL INFO

Title: 000206637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO
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: -713.190870110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1837 1.5767 -0.4707 2.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5243 -94.5586 -103.5579 6.5621 0.4817 3.3738

JOB |

Energies

Energy Value Units
SCF Done: -713.190859637 Eh
Zero-point correction 0.328116 Eh
Thermal correction to Energy 0.343595 Eh
Thermal correction to Enthalpy 0.344539 Eh
Thermal correction to Gibbs Free Energy 0.287164 Eh
Sum of electronic and zero-point Energies -712.862744 Eh
Sum of electronic and thermal Energies -712.847265 Eh
Sum of electronic and thermal Enthalpies -712.846320 Eh
Sum of electronic and thermal Free Energies -712.903695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0945 1.7071 0.4176 2.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1043 -95.6368 -103.4144 -7.3964 0.8251 -3.4530

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