GENERAL INFO

Title: 000215737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127217
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: -819.170059235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2863 -0.5161 -0.4690 2.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4191 -95.8123 -107.1658 -8.1469 1.3169 1.0888

JOB |

Energies

Energy Value Units
SCF Done: -819.170012758 Eh
Zero-point correction 0.287417 Eh
Thermal correction to Energy 0.303446 Eh
Thermal correction to Enthalpy 0.304390 Eh
Thermal correction to Gibbs Free Energy 0.240936 Eh
Sum of electronic and zero-point Energies -818.882596 Eh
Sum of electronic and thermal Energies -818.866567 Eh
Sum of electronic and thermal Enthalpies -818.865623 Eh
Sum of electronic and thermal Free Energies -818.929076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2929 0.5611 -0.3738 2.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3091 -95.8740 -107.2139 -8.0522 -2.4156 0.6255

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