GENERAL INFO

Title: 000179248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 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: -950.155676945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4794 -1.2415 -1.0584 2.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7445 -109.1913 -100.4491 12.7868 9.9430 1.0177

JOB |

Energies

Energy Value Units
SCF Done: -950.155678415 Eh
Zero-point correction 0.253715 Eh
Thermal correction to Energy 0.271596 Eh
Thermal correction to Enthalpy 0.272540 Eh
Thermal correction to Gibbs Free Energy 0.204300 Eh
Sum of electronic and zero-point Energies -949.901963 Eh
Sum of electronic and thermal Energies -949.884082 Eh
Sum of electronic and thermal Enthalpies -949.883138 Eh
Sum of electronic and thermal Free Energies -949.951379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5766 -0.7114 -1.2909 2.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9884 -107.9630 -99.7987 6.9726 11.8838 -0.5643

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