GENERAL INFO

Title: 000254147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO5
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: -1047.11862953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1235 1.3006 1.9615 2.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6748 -110.5451 -125.6320 3.9931 -4.9798 4.4123

JOB |

Energies

Energy Value Units
SCF Done: -1047.11863047 Eh
Zero-point correction 0.259253 Eh
Thermal correction to Energy 0.278876 Eh
Thermal correction to Enthalpy 0.279820 Eh
Thermal correction to Gibbs Free Energy 0.208620 Eh
Sum of electronic and zero-point Energies -1046.859378 Eh
Sum of electronic and thermal Energies -1046.839754 Eh
Sum of electronic and thermal Enthalpies -1046.838810 Eh
Sum of electronic and thermal Free Energies -1046.910011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1103 2.0085 1.2281 2.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4961 -110.1447 -127.5408 -0.1920 -4.1254 -2.2247

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