GENERAL INFO

Title: 000277820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO6
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: -1046.14390507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7143 -4.4933 -1.9227 4.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4286 -119.3411 -127.4717 -0.7893 -3.6224 6.1031

JOB |

Energies

Energy Value Units
SCF Done: -1046.14389247 Eh
Zero-point correction 0.251127 Eh
Thermal correction to Energy 0.270858 Eh
Thermal correction to Enthalpy 0.271802 Eh
Thermal correction to Gibbs Free Energy 0.198233 Eh
Sum of electronic and zero-point Energies -1045.892765 Eh
Sum of electronic and thermal Energies -1045.873035 Eh
Sum of electronic and thermal Enthalpies -1045.872091 Eh
Sum of electronic and thermal Free Energies -1045.945660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2645 -4.0823 -2.4769 4.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5313 -121.9421 -125.8308 -0.0634 0.6107 6.7685

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