GENERAL INFO

Title: 000240655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O4
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: -951.061709688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0562 2.6046 2.6434 3.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3453 -114.6705 -108.7454 -2.3350 -5.1132 13.4595

JOB |

Energies

Energy Value Units
SCF Done: -951.061649979 Eh
Zero-point correction 0.260814 Eh
Thermal correction to Energy 0.277166 Eh
Thermal correction to Enthalpy 0.278110 Eh
Thermal correction to Gibbs Free Energy 0.214168 Eh
Sum of electronic and zero-point Energies -950.800836 Eh
Sum of electronic and thermal Energies -950.784484 Eh
Sum of electronic and thermal Enthalpies -950.783540 Eh
Sum of electronic and thermal Free Energies -950.847482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1913 -3.2896 -1.6284 3.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5235 -106.4533 -117.9716 5.1967 5.6788 12.1080

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