GENERAL INFO

Title: 000155935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95750
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: -836.959212311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3057 -8.4220 1.0525 9.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4117 -94.4014 -101.9877 5.6378 0.3202 -1.7296

JOB |

Energies

Energy Value Units
SCF Done: -836.959207368 Eh
Zero-point correction 0.240709 Eh
Thermal correction to Energy 0.258918 Eh
Thermal correction to Enthalpy 0.259862 Eh
Thermal correction to Gibbs Free Energy 0.193090 Eh
Sum of electronic and zero-point Energies -836.718499 Eh
Sum of electronic and thermal Energies -836.700290 Eh
Sum of electronic and thermal Enthalpies -836.699345 Eh
Sum of electronic and thermal Free Energies -836.766117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8629 8.6469 0.0167 9.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0805 -93.0019 -102.3124 4.5009 -0.0353 0.0150

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