GENERAL INFO

Title: 000287428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184833
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: -857.673293918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5111 -0.2258 0.3388 5.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1966 -107.8344 -100.5663 9.6000 0.6081 -1.0611

JOB |

Energies

Energy Value Units
SCF Done: -857.673291591 Eh
Zero-point correction 0.237885 Eh
Thermal correction to Energy 0.253664 Eh
Thermal correction to Enthalpy 0.254608 Eh
Thermal correction to Gibbs Free Energy 0.192322 Eh
Sum of electronic and zero-point Energies -857.435407 Eh
Sum of electronic and thermal Energies -857.419628 Eh
Sum of electronic and thermal Enthalpies -857.418684 Eh
Sum of electronic and thermal Free Energies -857.480970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5123 -0.2107 -0.3249 5.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6710 -107.9120 -100.4487 -9.5709 -0.2689 0.3867

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