GENERAL INFO

Title: 000114796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 1 O 4 P 1
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: -1198.23856373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4410 0.4354 3.6694 9.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1209 -110.3178 -114.9245 -10.7246 -2.5269 -5.9860

JOB |

Energies

Energy Value Units
SCF Done: -1198.23855375 Eh
Zero-point correction 0.225240 Eh
Thermal correction to Energy 0.243161 Eh
Thermal correction to Enthalpy 0.244105 Eh
Thermal correction to Gibbs Free Energy 0.176235 Eh
Sum of electronic and zero-point Energies -1198.013314 Eh
Sum of electronic and thermal Energies -1197.995393 Eh
Sum of electronic and thermal Enthalpies -1197.994449 Eh
Sum of electronic and thermal Free Energies -1198.062318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4928 0.4185 -3.5493 9.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1577 -111.3503 -114.1972 12.4854 -1.9776 5.8983

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