GENERAL INFO

Title: 000193811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 5
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: -896.060436149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4869 2.3458 0.9398 2.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1229 -95.8262 -111.1102 3.3061 1.4594 2.6062

JOB |

Energies

Energy Value Units
SCF Done: -896.060418619 Eh
Zero-point correction 0.258665 Eh
Thermal correction to Energy 0.276827 Eh
Thermal correction to Enthalpy 0.277771 Eh
Thermal correction to Gibbs Free Energy 0.208385 Eh
Sum of electronic and zero-point Energies -895.801754 Eh
Sum of electronic and thermal Energies -895.783592 Eh
Sum of electronic and thermal Enthalpies -895.782647 Eh
Sum of electronic and thermal Free Energies -895.852034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5863 -1.4106 -2.0712 2.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1002 -103.0229 -103.8969 -1.3642 -3.0139 7.9638

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