GENERAL INFO

Title: 000282009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O4
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: -836.977051786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4691 -1.3942 2.1345 6.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9740 -88.2640 -101.3245 4.8940 -4.7814 1.9771

JOB |

Energies

Energy Value Units
SCF Done: -836.977015359 Eh
Zero-point correction 0.241548 Eh
Thermal correction to Energy 0.259497 Eh
Thermal correction to Enthalpy 0.260441 Eh
Thermal correction to Gibbs Free Energy 0.193432 Eh
Sum of electronic and zero-point Energies -836.735467 Eh
Sum of electronic and thermal Energies -836.717518 Eh
Sum of electronic and thermal Enthalpies -836.716574 Eh
Sum of electronic and thermal Free Energies -836.783583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1837 -2.2819 2.0819 6.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0329 -92.3485 -102.3517 1.5203 3.0497 -3.4558

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