GENERAL INFO

Title: 000281085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176106
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: -856.825053694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3600 -2.7740 -2.2122 4.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0046 -107.9930 -101.9511 -9.2072 -18.0946 7.4981

JOB |

Energies

Energy Value Units
SCF Done: -856.825030864 Eh
Zero-point correction 0.231633 Eh
Thermal correction to Energy 0.246857 Eh
Thermal correction to Enthalpy 0.247802 Eh
Thermal correction to Gibbs Free Energy 0.188949 Eh
Sum of electronic and zero-point Energies -856.593398 Eh
Sum of electronic and thermal Energies -856.578173 Eh
Sum of electronic and thermal Enthalpies -856.577229 Eh
Sum of electronic and thermal Free Energies -856.636082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5483 2.6574 2.0553 4.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3360 -108.7237 -103.4079 9.8735 18.4477 6.3847

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