GENERAL INFO

Title: 000125419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -836.910282793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7024 9.0045 -0.2244 9.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4321 -102.4462 -106.4521 -2.8722 10.7394 2.0291

JOB |

Energies

Energy Value Units
SCF Done: -836.910271012 Eh
Zero-point correction 0.242822 Eh
Thermal correction to Energy 0.259130 Eh
Thermal correction to Enthalpy 0.260074 Eh
Thermal correction to Gibbs Free Energy 0.198289 Eh
Sum of electronic and zero-point Energies -836.667449 Eh
Sum of electronic and thermal Energies -836.651141 Eh
Sum of electronic and thermal Enthalpies -836.650197 Eh
Sum of electronic and thermal Free Energies -836.711982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5516 -8.8183 -1.8850 9.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4597 -103.0668 -105.7979 4.6855 -9.3411 2.2535

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