GENERAL INFO

Title: 000277151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO4
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: -857.789453276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5342 -1.8433 0.0000 1.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8743 -116.0737 -106.2267 -16.3548 -0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -857.789465442 Eh
Zero-point correction 0.237545 Eh
Thermal correction to Energy 0.253569 Eh
Thermal correction to Enthalpy 0.254513 Eh
Thermal correction to Gibbs Free Energy 0.193597 Eh
Sum of electronic and zero-point Energies -857.551921 Eh
Sum of electronic and thermal Energies -857.535897 Eh
Sum of electronic and thermal Enthalpies -857.534953 Eh
Sum of electronic and thermal Free Energies -857.595868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5076 -1.8508 0.0000 1.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5579 -116.5625 -106.2269 15.9216 -0.0007 0.0005

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