GENERAL INFO

Title: 000256051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O2
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: -819.109073262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2413 -0.8328 -1.6281 8.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9542 -101.2567 -109.8628 -12.2031 -9.5836 0.3387

JOB |

Energies

Energy Value Units
SCF Done: -819.109013149 Eh
Zero-point correction 0.285734 Eh
Thermal correction to Energy 0.301986 Eh
Thermal correction to Enthalpy 0.302930 Eh
Thermal correction to Gibbs Free Energy 0.240279 Eh
Sum of electronic and zero-point Energies -818.823280 Eh
Sum of electronic and thermal Energies -818.807027 Eh
Sum of electronic and thermal Enthalpies -818.806083 Eh
Sum of electronic and thermal Free Energies -818.868734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2921 1.5519 -0.2840 8.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0346 -103.4203 -107.1402 -15.3807 -1.0214 2.7482

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