GENERAL INFO

Title: 000082295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 2 O 7 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: -1631.23092288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4365 -0.6197 2.0878 6.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6238 -154.5094 -165.0401 -10.6955 1.8865 -9.3326

JOB |

Energies

Energy Value Units
SCF Done: -1631.23095172 Eh
Zero-point correction 0.277514 Eh
Thermal correction to Energy 0.301912 Eh
Thermal correction to Enthalpy 0.302856 Eh
Thermal correction to Gibbs Free Energy 0.220621 Eh
Sum of electronic and zero-point Energies -1630.953438 Eh
Sum of electronic and thermal Energies -1630.929040 Eh
Sum of electronic and thermal Enthalpies -1630.928096 Eh
Sum of electronic and thermal Free Energies -1631.010330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5076 0.8572 1.7574 6.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2734 -154.0628 -165.3940 -9.0539 -1.6426 8.2562

Report data Creative Commons License
This HTML file Creative Commons License