GENERAL INFO

Title: 000287256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184969
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: -857.766355491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9532 -0.1332 0.3373 3.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0255 -98.3969 -106.0844 -24.3659 0.8439 -2.0210

JOB |

Energies

Energy Value Units
SCF Done: -857.766361911 Eh
Zero-point correction 0.237366 Eh
Thermal correction to Energy 0.254335 Eh
Thermal correction to Enthalpy 0.255279 Eh
Thermal correction to Gibbs Free Energy 0.191053 Eh
Sum of electronic and zero-point Energies -857.528996 Eh
Sum of electronic and thermal Energies -857.512027 Eh
Sum of electronic and thermal Enthalpies -857.511083 Eh
Sum of electronic and thermal Free Energies -857.575309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9291 -0.5660 0.0154 3.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3809 -106.6935 -106.1122 -21.8718 0.0208 0.0185

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