GENERAL INFO

Title: 000276795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO4
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: -818.518744750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6892 3.7595 1.2971 4.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7387 -93.1686 -101.6456 -13.8257 -9.9821 -0.0790

JOB |

Energies

Energy Value Units
SCF Done: -818.518778639 Eh
Zero-point correction 0.207665 Eh
Thermal correction to Energy 0.223934 Eh
Thermal correction to Enthalpy 0.224878 Eh
Thermal correction to Gibbs Free Energy 0.161668 Eh
Sum of electronic and zero-point Energies -818.311113 Eh
Sum of electronic and thermal Energies -818.294844 Eh
Sum of electronic and thermal Enthalpies -818.293900 Eh
Sum of electronic and thermal Free Energies -818.357111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7859 3.9337 -0.0826 4.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2623 -94.5447 -100.5086 17.0081 -4.7062 1.8435

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