GENERAL INFO

Title: 000215079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O3
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: -894.384737144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7134 -1.3300 -0.2543 5.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5666 -113.7641 -109.4937 -6.4978 7.8253 3.0810

JOB |

Energies

Energy Value Units
SCF Done: -894.384746674 Eh
Zero-point correction 0.289649 Eh
Thermal correction to Energy 0.307960 Eh
Thermal correction to Enthalpy 0.308905 Eh
Thermal correction to Gibbs Free Energy 0.241796 Eh
Sum of electronic and zero-point Energies -894.095097 Eh
Sum of electronic and thermal Energies -894.076786 Eh
Sum of electronic and thermal Enthalpies -894.075842 Eh
Sum of electronic and thermal Free Energies -894.142950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6098 1.7183 -0.2296 5.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1101 -113.1646 -109.1250 -5.8943 -7.7423 -2.2700

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