GENERAL INFO

Title: 000255906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156053
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: -819.111884837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2712 -1.9354 -0.9304 11.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4951 -103.0404 -104.7667 -4.6088 -1.7476 3.6063

JOB |

Energies

Energy Value Units
SCF Done: -819.111910833 Eh
Zero-point correction 0.285805 Eh
Thermal correction to Energy 0.302021 Eh
Thermal correction to Enthalpy 0.302965 Eh
Thermal correction to Gibbs Free Energy 0.240550 Eh
Sum of electronic and zero-point Energies -818.826106 Eh
Sum of electronic and thermal Energies -818.809890 Eh
Sum of electronic and thermal Enthalpies -818.808946 Eh
Sum of electronic and thermal Free Energies -818.871360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3179 1.6873 -0.8448 11.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4218 -99.8734 -107.6118 3.2091 -2.5000 -0.7768

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