GENERAL INFO

Title: 000206587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123972
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: -743.580321699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7524 2.5963 -1.5684 6.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6692 -92.1980 -91.0445 -3.6819 -3.3682 -1.5109

JOB |

Energies

Energy Value Units
SCF Done: -743.580338716 Eh
Zero-point correction 0.219978 Eh
Thermal correction to Energy 0.235202 Eh
Thermal correction to Enthalpy 0.236147 Eh
Thermal correction to Gibbs Free Energy 0.176228 Eh
Sum of electronic and zero-point Energies -743.360361 Eh
Sum of electronic and thermal Energies -743.345136 Eh
Sum of electronic and thermal Enthalpies -743.344192 Eh
Sum of electronic and thermal Free Energies -743.404111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3065 -3.7224 0.5245 6.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6591 -90.6650 -92.1777 -1.3113 3.7916 -2.5104

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