GENERAL INFO

Title: 000181135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -1556.19415841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7784 -10.9375 2.4985 11.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6746 -164.6271 -149.6191 3.0512 1.2870 -2.6317

JOB |

Energies

Energy Value Units
SCF Done: -1556.19405704 Eh
Zero-point correction 0.285712 Eh
Thermal correction to Energy 0.310237 Eh
Thermal correction to Enthalpy 0.311181 Eh
Thermal correction to Gibbs Free Energy 0.226839 Eh
Sum of electronic and zero-point Energies -1555.908345 Eh
Sum of electronic and thermal Energies -1555.883820 Eh
Sum of electronic and thermal Enthalpies -1555.882876 Eh
Sum of electronic and thermal Free Energies -1555.967218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5819 10.8974 2.2815 11.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3275 -164.0934 -149.5875 -4.4268 0.2785 3.1817

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