GENERAL INFO

Title: 000272761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO4
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: -856.593325016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7874 -0.5590 -1.3025 3.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7174 -93.3740 -111.9175 13.4528 -3.7860 8.8645

JOB |

Energies

Energy Value Units
SCF Done: -856.593298178 Eh
Zero-point correction 0.215380 Eh
Thermal correction to Energy 0.231353 Eh
Thermal correction to Enthalpy 0.232297 Eh
Thermal correction to Gibbs Free Energy 0.168618 Eh
Sum of electronic and zero-point Energies -856.377918 Eh
Sum of electronic and thermal Energies -856.361945 Eh
Sum of electronic and thermal Enthalpies -856.361001 Eh
Sum of electronic and thermal Free Energies -856.424680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7318 -0.6696 -1.3655 3.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0841 -91.9091 -114.4055 12.6819 -4.2793 6.9976

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