GENERAL INFO

Title: 000249786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO5
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: -856.668086130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9741 -5.8605 -1.8343 6.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6464 -94.1326 -102.3953 -14.9924 -5.3505 1.6274

JOB |

Energies

Energy Value Units
SCF Done: -856.668070010 Eh
Zero-point correction 0.230207 Eh
Thermal correction to Energy 0.245739 Eh
Thermal correction to Enthalpy 0.246683 Eh
Thermal correction to Gibbs Free Energy 0.185360 Eh
Sum of electronic and zero-point Energies -856.437863 Eh
Sum of electronic and thermal Energies -856.422331 Eh
Sum of electronic and thermal Enthalpies -856.421387 Eh
Sum of electronic and thermal Free Energies -856.482710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9695 -6.1117 -0.6066 6.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2588 -94.0089 -102.8275 -14.7062 -1.9625 -0.7195

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