GENERAL INFO

Title: 000297047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O
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: -692.380507802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4208 -0.3786 0.8876 1.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5148 -94.5274 -101.0403 4.9936 4.3110 2.5093

JOB |

Energies

Energy Value Units
SCF Done: -692.380653242 Eh
Zero-point correction 0.335694 Eh
Thermal correction to Energy 0.350782 Eh
Thermal correction to Enthalpy 0.351726 Eh
Thermal correction to Gibbs Free Energy 0.292504 Eh
Sum of electronic and zero-point Energies -692.044959 Eh
Sum of electronic and thermal Energies -692.029871 Eh
Sum of electronic and thermal Enthalpies -692.028927 Eh
Sum of electronic and thermal Free Energies -692.088149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4210 0.2809 -0.9231 1.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3215 -94.2883 -101.5358 -5.3226 -3.8095 1.7297

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