GENERAL INFO

Title: 000254669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO4
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: -705.520559581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3964 1.3130 -2.1480 2.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8415 -87.7090 -92.0832 -3.5899 -7.5627 5.2068

JOB |

Energies

Energy Value Units
SCF Done: -705.520558937 Eh
Zero-point correction 0.211143 Eh
Thermal correction to Energy 0.227304 Eh
Thermal correction to Enthalpy 0.228249 Eh
Thermal correction to Gibbs Free Energy 0.164152 Eh
Sum of electronic and zero-point Energies -705.309416 Eh
Sum of electronic and thermal Energies -705.293254 Eh
Sum of electronic and thermal Enthalpies -705.292310 Eh
Sum of electronic and thermal Free Energies -705.356406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1937 -2.5201 -0.3285 2.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4470 -97.7971 -85.0639 0.5765 4.3423 -0.3488

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