GENERAL INFO

Title: 000287262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184965
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: -857.779085611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3308 1.9109 -1.2736 4.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1568 -115.5514 -108.3883 16.7480 2.0758 7.2017

JOB |

Energies

Energy Value Units
SCF Done: -857.779092361 Eh
Zero-point correction 0.238044 Eh
Thermal correction to Energy 0.254727 Eh
Thermal correction to Enthalpy 0.255671 Eh
Thermal correction to Gibbs Free Energy 0.192499 Eh
Sum of electronic and zero-point Energies -857.541048 Eh
Sum of electronic and thermal Energies -857.524365 Eh
Sum of electronic and thermal Enthalpies -857.523421 Eh
Sum of electronic and thermal Free Energies -857.586593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3834 -2.2152 0.1134 4.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5132 -119.5658 -106.2894 -15.9620 -1.4965 0.6348

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