GENERAL INFO

Title: 000264176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O
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: -689.970893344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7843 3.6993 0.6134 3.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6943 -102.0956 -91.7144 -4.1378 0.3757 -2.2689

JOB |

Energies

Energy Value Units
SCF Done: -689.970811592 Eh
Zero-point correction 0.284057 Eh
Thermal correction to Energy 0.300766 Eh
Thermal correction to Enthalpy 0.301710 Eh
Thermal correction to Gibbs Free Energy 0.237085 Eh
Sum of electronic and zero-point Energies -689.686755 Eh
Sum of electronic and thermal Energies -689.670045 Eh
Sum of electronic and thermal Enthalpies -689.669101 Eh
Sum of electronic and thermal Free Energies -689.733727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1779 -3.5911 -0.6302 3.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3435 -100.5164 -91.9362 5.0057 0.1241 -2.5747

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