GENERAL INFO

Title: 000209576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 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: -692.368484771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1738 -2.7951 -0.1923 3.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0562 -98.1563 -102.8692 -2.4195 -3.4375 -4.9872

JOB |

Energies

Energy Value Units
SCF Done: -692.368447461 Eh
Zero-point correction 0.329758 Eh
Thermal correction to Energy 0.348001 Eh
Thermal correction to Enthalpy 0.348945 Eh
Thermal correction to Gibbs Free Energy 0.280446 Eh
Sum of electronic and zero-point Energies -692.038689 Eh
Sum of electronic and thermal Energies -692.020446 Eh
Sum of electronic and thermal Enthalpies -692.019502 Eh
Sum of electronic and thermal Free Energies -692.088001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4210 -2.5674 -0.3511 3.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6181 -101.0722 -100.2121 1.9671 -3.1054 5.3902

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