GENERAL INFO

Title: 000239458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO8
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: -1158.28793467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7414 -0.1665 1.9007 4.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0666 -114.8537 -120.5069 9.0849 9.6268 2.4991

JOB |

Energies

Energy Value Units
SCF Done: -1158.28793221 Eh
Zero-point correction 0.248235 Eh
Thermal correction to Energy 0.271022 Eh
Thermal correction to Enthalpy 0.271966 Eh
Thermal correction to Gibbs Free Energy 0.192555 Eh
Sum of electronic and zero-point Energies -1158.039698 Eh
Sum of electronic and thermal Energies -1158.016910 Eh
Sum of electronic and thermal Enthalpies -1158.015966 Eh
Sum of electronic and thermal Free Energies -1158.095378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9369 -0.3406 -1.4219 4.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7424 -118.1457 -116.6801 -9.1219 9.1577 -3.1899

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