GENERAL INFO

Title: 000197892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -782.838771274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4689 -0.4064 2.7068 2.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3422 -90.0186 -97.2176 3.0512 9.5007 -4.7241

JOB |

Energies

Energy Value Units
SCF Done: -782.838735343 Eh
Zero-point correction 0.247244 Eh
Thermal correction to Energy 0.263885 Eh
Thermal correction to Enthalpy 0.264829 Eh
Thermal correction to Gibbs Free Energy 0.202768 Eh
Sum of electronic and zero-point Energies -782.591491 Eh
Sum of electronic and thermal Energies -782.574850 Eh
Sum of electronic and thermal Enthalpies -782.573906 Eh
Sum of electronic and thermal Free Energies -782.635967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6726 0.1249 -2.6909 2.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8815 -82.2297 -98.0774 -8.3194 -10.1241 1.9750

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