GENERAL INFO

Title: 000036558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 O 2
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: -896.530522810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7632 2.1804 -3.0986 7.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5183 -113.1472 -117.0566 7.0947 -4.2165 -3.3163

JOB |

Energies

Energy Value Units
SCF Done: -896.530473869 Eh
Zero-point correction 0.319146 Eh
Thermal correction to Energy 0.338372 Eh
Thermal correction to Enthalpy 0.339316 Eh
Thermal correction to Gibbs Free Energy 0.269487 Eh
Sum of electronic and zero-point Energies -896.211327 Eh
Sum of electronic and thermal Energies -896.192102 Eh
Sum of electronic and thermal Enthalpies -896.191158 Eh
Sum of electronic and thermal Free Energies -896.260987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6532 -3.3002 2.2199 7.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5648 -113.1609 -118.3659 -11.7141 1.6875 -2.2679

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