GENERAL INFO

Title: 000255671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156334
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: -743.591417360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1760 0.8041 -2.5880 4.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6772 -76.8843 -93.9602 2.4054 -2.0537 -1.8873

JOB |

Energies

Energy Value Units
SCF Done: -743.591413337 Eh
Zero-point correction 0.219106 Eh
Thermal correction to Energy 0.234636 Eh
Thermal correction to Enthalpy 0.235581 Eh
Thermal correction to Gibbs Free Energy 0.174687 Eh
Sum of electronic and zero-point Energies -743.372308 Eh
Sum of electronic and thermal Energies -743.356777 Eh
Sum of electronic and thermal Enthalpies -743.355833 Eh
Sum of electronic and thermal Free Energies -743.416727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4643 -1.0670 -2.0711 4.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9297 -76.2315 -93.6827 2.2054 3.6334 -0.0572

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