GENERAL INFO

Title: 000223280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO5
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: -896.074568230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7570 -2.9194 -0.2092 3.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6319 -122.7830 -104.1202 -12.6748 0.3928 1.1891

JOB |

Energies

Energy Value Units
SCF Done: -896.074555390 Eh
Zero-point correction 0.256257 Eh
Thermal correction to Energy 0.275602 Eh
Thermal correction to Enthalpy 0.276546 Eh
Thermal correction to Gibbs Free Energy 0.206770 Eh
Sum of electronic and zero-point Energies -895.818298 Eh
Sum of electronic and thermal Energies -895.798954 Eh
Sum of electronic and thermal Enthalpies -895.798009 Eh
Sum of electronic and thermal Free Energies -895.867785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6749 -2.9326 0.2886 3.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0491 -123.8873 -103.9434 11.6497 0.7314 -1.1233

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