GENERAL INFO

Title: 000110608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 1 O 1
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: -639.446955993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1887 -4.7676 0.4110 4.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4441 -101.0555 -94.3769 28.6239 -4.5039 1.9790

JOB |

Energies

Energy Value Units
SCF Done: -639.446965881 Eh
Zero-point correction 0.355062 Eh
Thermal correction to Energy 0.374770 Eh
Thermal correction to Enthalpy 0.375714 Eh
Thermal correction to Gibbs Free Energy 0.301930 Eh
Sum of electronic and zero-point Energies -639.091904 Eh
Sum of electronic and thermal Energies -639.072196 Eh
Sum of electronic and thermal Enthalpies -639.071252 Eh
Sum of electronic and thermal Free Energies -639.145036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0809 -4.7894 -0.4532 4.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6156 -102.7956 -94.4017 -29.6670 -4.7894 -2.1032

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