GENERAL INFO

Title: 000197862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -820.888776358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8066 2.9393 0.5008 3.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3954 -85.5722 -103.1478 -7.1874 6.9879 -2.5493

JOB |

Energies

Energy Value Units
SCF Done: -820.888738142 Eh
Zero-point correction 0.254295 Eh
Thermal correction to Energy 0.271099 Eh
Thermal correction to Enthalpy 0.272044 Eh
Thermal correction to Gibbs Free Energy 0.206182 Eh
Sum of electronic and zero-point Energies -820.634444 Eh
Sum of electronic and thermal Energies -820.617639 Eh
Sum of electronic and thermal Enthalpies -820.616695 Eh
Sum of electronic and thermal Free Energies -820.682556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6330 -2.9428 0.9102 3.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2337 -86.8013 -102.8890 -8.1964 -6.8803 0.7956

Report data Creative Commons License
This HTML file Creative Commons License