GENERAL INFO

Title: 000263727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O5
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: -989.428250733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1329 -2.3985 -0.8469 4.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5507 -117.3083 -115.7819 -9.0097 -0.8335 2.6189

JOB |

Energies

Energy Value Units
SCF Done: -989.428194880 Eh
Zero-point correction 0.282948 Eh
Thermal correction to Energy 0.301411 Eh
Thermal correction to Enthalpy 0.302355 Eh
Thermal correction to Gibbs Free Energy 0.236030 Eh
Sum of electronic and zero-point Energies -989.145247 Eh
Sum of electronic and thermal Energies -989.126784 Eh
Sum of electronic and thermal Enthalpies -989.125840 Eh
Sum of electronic and thermal Free Energies -989.192165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8676 2.7653 0.6443 4.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6053 -118.7882 -116.0535 9.5750 0.1849 3.0219

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