GENERAL INFO

Title: 000259381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O
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: -729.242720388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9263 -4.5483 -0.0076 4.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2566 -108.9576 -94.0750 -1.9009 -0.0100 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -729.242704492 Eh
Zero-point correction 0.315976 Eh
Thermal correction to Energy 0.332669 Eh
Thermal correction to Enthalpy 0.333614 Eh
Thermal correction to Gibbs Free Energy 0.269158 Eh
Sum of electronic and zero-point Energies -728.926728 Eh
Sum of electronic and thermal Energies -728.910035 Eh
Sum of electronic and thermal Enthalpies -728.909091 Eh
Sum of electronic and thermal Free Energies -728.973546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1649 -4.4398 -0.0006 4.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8975 -108.8045 -94.0760 -2.1530 0.0011 0.0011

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