GENERAL INFO

Title: 000236386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO4
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: -894.540386965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4530 -2.0283 -2.3267 6.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6767 -114.5938 -101.4545 19.6120 4.4517 -0.3675

JOB |

Energies

Energy Value Units
SCF Done: -894.540380837 Eh
Zero-point correction 0.220509 Eh
Thermal correction to Energy 0.236643 Eh
Thermal correction to Enthalpy 0.237587 Eh
Thermal correction to Gibbs Free Energy 0.171907 Eh
Sum of electronic and zero-point Energies -894.319871 Eh
Sum of electronic and thermal Energies -894.303738 Eh
Sum of electronic and thermal Enthalpies -894.302793 Eh
Sum of electronic and thermal Free Energies -894.368474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5108 -0.0666 2.9813 6.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9537 -107.6686 -104.6027 -11.9638 -13.7193 -3.7491

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