GENERAL INFO

Title: 000262370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168467
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: -894.551740913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9108 1.8001 -0.4438 7.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7975 -104.9719 -110.9072 -8.1380 1.2759 1.0268

JOB |

Energies

Energy Value Units
SCF Done: -894.551748452 Eh
Zero-point correction 0.219510 Eh
Thermal correction to Energy 0.235317 Eh
Thermal correction to Enthalpy 0.236261 Eh
Thermal correction to Gibbs Free Energy 0.174056 Eh
Sum of electronic and zero-point Energies -894.332239 Eh
Sum of electronic and thermal Energies -894.316432 Eh
Sum of electronic and thermal Enthalpies -894.315488 Eh
Sum of electronic and thermal Free Energies -894.377692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8606 1.9713 0.4945 7.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0306 -104.2968 -110.9384 7.4095 2.0102 -0.6427

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