GENERAL INFO

Title: 000244631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149085
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: -856.605083779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3577 0.7808 -1.8720 2.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6293 -86.2406 -110.8761 3.5282 -4.3717 -5.5459

JOB |

Energies

Energy Value Units
SCF Done: -856.605082617 Eh
Zero-point correction 0.216150 Eh
Thermal correction to Energy 0.232045 Eh
Thermal correction to Enthalpy 0.232989 Eh
Thermal correction to Gibbs Free Energy 0.171994 Eh
Sum of electronic and zero-point Energies -856.388933 Eh
Sum of electronic and thermal Energies -856.373038 Eh
Sum of electronic and thermal Enthalpies -856.372094 Eh
Sum of electronic and thermal Free Energies -856.433088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3503 -0.9021 -1.8182 2.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3091 -86.4856 -110.7197 3.0085 5.3806 3.9341

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