GENERAL INFO

Title: 000128749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67595
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: -913.083921028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4196 3.1409 -4.0395 5.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1303 -101.7075 -107.8551 6.6524 6.6728 -3.9388

JOB |

Energies

Energy Value Units
SCF Done: -913.083917291 Eh
Zero-point correction 0.254300 Eh
Thermal correction to Energy 0.272270 Eh
Thermal correction to Enthalpy 0.273214 Eh
Thermal correction to Gibbs Free Energy 0.207026 Eh
Sum of electronic and zero-point Energies -912.829617 Eh
Sum of electronic and thermal Energies -912.811648 Eh
Sum of electronic and thermal Enthalpies -912.810703 Eh
Sum of electronic and thermal Free Energies -912.876892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2739 -2.9587 3.9980 5.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8942 -99.1542 -108.4528 -2.4368 -7.5856 -2.6008

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