GENERAL INFO

Title: 000286491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178347
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: -743.554288775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3097 -1.2990 -2.2909 7.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0908 -79.8490 -87.0786 11.0453 9.7653 4.5339

JOB |

Energies

Energy Value Units
SCF Done: -743.554256503 Eh
Zero-point correction 0.222158 Eh
Thermal correction to Energy 0.236098 Eh
Thermal correction to Enthalpy 0.237042 Eh
Thermal correction to Gibbs Free Energy 0.180616 Eh
Sum of electronic and zero-point Energies -743.332098 Eh
Sum of electronic and thermal Energies -743.318159 Eh
Sum of electronic and thermal Enthalpies -743.317215 Eh
Sum of electronic and thermal Free Energies -743.373640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3368 -2.4477 0.7406 7.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5896 -82.5936 -84.6161 13.0803 -8.8354 -5.2006

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