GENERAL INFO

Title: 000039683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -912.968172133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6655 -8.3287 -0.4463 10.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2676 -119.6374 -111.3037 13.0288 0.0432 0.7237

JOB |

Energies

Energy Value Units
SCF Done: -912.968087477 Eh
Zero-point correction 0.253248 Eh
Thermal correction to Energy 0.270733 Eh
Thermal correction to Enthalpy 0.271677 Eh
Thermal correction to Gibbs Free Energy 0.205700 Eh
Sum of electronic and zero-point Energies -912.714839 Eh
Sum of electronic and thermal Energies -912.697355 Eh
Sum of electronic and thermal Enthalpies -912.696410 Eh
Sum of electronic and thermal Free Energies -912.762388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3384 9.2361 -0.4419 10.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5474 -123.3235 -111.3216 13.2320 -0.1718 -0.5884

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