GENERAL INFO

Title: 000212657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O3
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: -839.126431967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5857 0.2182 1.7694 2.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4011 -117.7419 -100.4122 5.1349 -8.3627 11.0143

JOB |

Energies

Energy Value Units
SCF Done: -839.126460105 Eh
Zero-point correction 0.271795 Eh
Thermal correction to Energy 0.289253 Eh
Thermal correction to Enthalpy 0.290197 Eh
Thermal correction to Gibbs Free Energy 0.225678 Eh
Sum of electronic and zero-point Energies -838.854665 Eh
Sum of electronic and thermal Energies -838.837207 Eh
Sum of electronic and thermal Enthalpies -838.836263 Eh
Sum of electronic and thermal Free Energies -838.900782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6280 -1.5229 -0.8514 2.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7736 -111.8384 -106.3561 -9.1076 -0.3774 14.3047

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