GENERAL INFO

Title: 000027528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 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: -744.049531058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3403 -4.2742 -1.2621 6.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5499 -105.6513 -102.1216 6.5454 -0.5169 -4.3026

JOB |

Energies

Energy Value Units
SCF Done: -744.049536544 Eh
Zero-point correction 0.281112 Eh
Thermal correction to Energy 0.296907 Eh
Thermal correction to Enthalpy 0.297851 Eh
Thermal correction to Gibbs Free Energy 0.236450 Eh
Sum of electronic and zero-point Energies -743.768425 Eh
Sum of electronic and thermal Energies -743.752630 Eh
Sum of electronic and thermal Enthalpies -743.751685 Eh
Sum of electronic and thermal Free Energies -743.813087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4689 3.9855 1.6878 6.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4308 -105.3159 -103.0932 -5.8658 0.3689 -4.6864

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