GENERAL INFO

Title: 000235944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136812
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: -692.339108610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8702 0.7353 -0.5129 3.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6666 -96.0669 -97.4906 -2.0448 -2.1986 1.3481

JOB |

Energies

Energy Value Units
SCF Done: -692.339088756 Eh
Zero-point correction 0.329619 Eh
Thermal correction to Energy 0.347989 Eh
Thermal correction to Enthalpy 0.348933 Eh
Thermal correction to Gibbs Free Energy 0.280822 Eh
Sum of electronic and zero-point Energies -692.009469 Eh
Sum of electronic and thermal Energies -691.991100 Eh
Sum of electronic and thermal Enthalpies -691.990156 Eh
Sum of electronic and thermal Free Energies -692.058267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8815 0.7159 -0.4770 3.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3366 -96.2271 -97.3156 -2.0816 -2.3112 1.3343

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