GENERAL INFO

Title: 000248542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO4
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: -743.603400608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6331 -1.0053 1.2334 3.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7126 -92.2258 -90.1127 17.6945 13.2716 -1.5443

JOB |

Energies

Energy Value Units
SCF Done: -743.603365969 Eh
Zero-point correction 0.220460 Eh
Thermal correction to Energy 0.235564 Eh
Thermal correction to Enthalpy 0.236508 Eh
Thermal correction to Gibbs Free Energy 0.177373 Eh
Sum of electronic and zero-point Energies -743.382906 Eh
Sum of electronic and thermal Energies -743.367802 Eh
Sum of electronic and thermal Enthalpies -743.366858 Eh
Sum of electronic and thermal Free Energies -743.425993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7508 -0.5069 -1.2801 3.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9816 -92.9780 -90.2755 -21.3114 4.3968 2.1730

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