GENERAL INFO

Title: 000209600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 O 2
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: -790.728395510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0205 2.1260 1.0068 2.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0510 -115.3476 -110.6784 5.3934 0.9856 -3.9642

JOB |

Energies

Energy Value Units
SCF Done: -790.728372057 Eh
Zero-point correction 0.370903 Eh
Thermal correction to Energy 0.392578 Eh
Thermal correction to Enthalpy 0.393522 Eh
Thermal correction to Gibbs Free Energy 0.318338 Eh
Sum of electronic and zero-point Energies -790.357469 Eh
Sum of electronic and thermal Energies -790.335794 Eh
Sum of electronic and thermal Enthalpies -790.334850 Eh
Sum of electronic and thermal Free Energies -790.410034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0701 -2.0886 1.0802 2.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8681 -115.0978 -110.9539 4.6451 -0.7571 4.1289

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