GENERAL INFO

Title: 000026382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -691.184469122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2820 2.4109 3.0902 3.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7603 -95.2124 -98.3565 3.6070 4.0933 2.6533

JOB |

Energies

Energy Value Units
SCF Done: -691.184485182 Eh
Zero-point correction 0.306500 Eh
Thermal correction to Energy 0.324340 Eh
Thermal correction to Enthalpy 0.325284 Eh
Thermal correction to Gibbs Free Energy 0.257842 Eh
Sum of electronic and zero-point Energies -690.877985 Eh
Sum of electronic and thermal Energies -690.860146 Eh
Sum of electronic and thermal Enthalpies -690.859201 Eh
Sum of electronic and thermal Free Energies -690.926643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2116 -2.2860 -3.1891 3.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4906 -95.4593 -98.4518 -2.8946 -3.5160 2.6435

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