GENERAL INFO

Title: 000279638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175265
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: -819.197811472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2844 4.2696 0.6306 4.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6572 -117.4853 -108.8384 -0.3828 -1.4274 -0.3468

JOB |

Energies

Energy Value Units
SCF Done: -819.197748940 Eh
Zero-point correction 0.283683 Eh
Thermal correction to Energy 0.300232 Eh
Thermal correction to Enthalpy 0.301176 Eh
Thermal correction to Gibbs Free Energy 0.237960 Eh
Sum of electronic and zero-point Energies -818.914066 Eh
Sum of electronic and thermal Energies -818.897517 Eh
Sum of electronic and thermal Enthalpies -818.896573 Eh
Sum of electronic and thermal Free Energies -818.959789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4150 -4.2954 0.2970 4.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8508 -117.4856 -108.8761 -2.4309 0.9735 -0.4001

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