GENERAL INFO

Title: 000008692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 4
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: -743.598560453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1499 -2.3166 -0.2040 7.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7173 -86.9110 -91.1642 14.7662 -1.7820 -0.5537

JOB |

Energies

Energy Value Units
SCF Done: -743.598538640 Eh
Zero-point correction 0.220526 Eh
Thermal correction to Energy 0.235832 Eh
Thermal correction to Enthalpy 0.236776 Eh
Thermal correction to Gibbs Free Energy 0.176175 Eh
Sum of electronic and zero-point Energies -743.378013 Eh
Sum of electronic and thermal Energies -743.362707 Eh
Sum of electronic and thermal Enthalpies -743.361763 Eh
Sum of electronic and thermal Free Energies -743.422363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1750 -2.2343 -0.2349 7.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3801 -87.1616 -91.1906 15.1472 -0.6344 -0.4944

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