GENERAL INFO

Title: 000283411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4
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: -781.666705649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6842 1.3993 0.2557 3.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2643 -74.3008 -99.2723 -2.5481 -4.5857 -5.8882

JOB |

Energies

Energy Value Units
SCF Done: -781.666743769 Eh
Zero-point correction 0.225612 Eh
Thermal correction to Energy 0.241890 Eh
Thermal correction to Enthalpy 0.242834 Eh
Thermal correction to Gibbs Free Energy 0.178453 Eh
Sum of electronic and zero-point Energies -781.441132 Eh
Sum of electronic and thermal Energies -781.424854 Eh
Sum of electronic and thermal Enthalpies -781.423910 Eh
Sum of electronic and thermal Free Energies -781.488291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5881 -1.5118 0.6602 3.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6075 -72.7162 -99.9030 -1.1474 4.8847 1.9023

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