GENERAL INFO

Title: 000093498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65121
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: -836.823434143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2464 -1.5397 0.1625 3.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2225 -109.1910 -99.3163 -30.9109 6.6760 -2.2152

JOB |

Energies

Energy Value Units
SCF Done: -836.823433323 Eh
Zero-point correction 0.240011 Eh
Thermal correction to Energy 0.257461 Eh
Thermal correction to Enthalpy 0.258406 Eh
Thermal correction to Gibbs Free Energy 0.189980 Eh
Sum of electronic and zero-point Energies -836.583422 Eh
Sum of electronic and thermal Energies -836.565972 Eh
Sum of electronic and thermal Enthalpies -836.565028 Eh
Sum of electronic and thermal Free Energies -836.633453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2067 -1.5994 0.3071 3.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5919 -110.8255 -99.0587 -30.0760 9.5496 -0.9814

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