GENERAL INFO

Title: 000297759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N2O
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: -693.565423205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6348 -0.5304 0.7003 1.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8314 -98.9303 -101.6160 -6.5412 0.1542 3.0062

JOB |

Energies

Energy Value Units
SCF Done: -693.565335625 Eh
Zero-point correction 0.353923 Eh
Thermal correction to Energy 0.371484 Eh
Thermal correction to Enthalpy 0.372428 Eh
Thermal correction to Gibbs Free Energy 0.306682 Eh
Sum of electronic and zero-point Energies -693.211412 Eh
Sum of electronic and thermal Energies -693.193852 Eh
Sum of electronic and thermal Enthalpies -693.192908 Eh
Sum of electronic and thermal Free Energies -693.258653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6398 -0.4021 -0.7787 1.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9270 -98.0339 -102.5814 6.4636 1.4291 -2.3568

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