GENERAL INFO

Title: 000059420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -838.053052307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9042 -3.3997 -1.5411 3.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5248 -96.2291 -104.5525 7.2964 10.2582 -2.9256

JOB |

Energies

Energy Value Units
SCF Done: -838.052989772 Eh
Zero-point correction 0.260686 Eh
Thermal correction to Energy 0.279310 Eh
Thermal correction to Enthalpy 0.280255 Eh
Thermal correction to Gibbs Free Energy 0.208835 Eh
Sum of electronic and zero-point Energies -837.792304 Eh
Sum of electronic and thermal Energies -837.773679 Eh
Sum of electronic and thermal Enthalpies -837.772735 Eh
Sum of electronic and thermal Free Energies -837.844155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5293 3.5563 -1.3492 3.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9014 -95.1838 -104.2282 8.5397 -10.4288 2.2940

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