GENERAL INFO

Title: 000196041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 8 O 16 P 2
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: -2940.32680621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7382 1.6345 -0.7750 3.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.7428 -257.0888 -278.0967 -0.0499 29.4262 -7.8210

JOB |

Energies

Energy Value Units
SCF Done: -2940.32695595 Eh
Zero-point correction 0.370336 Eh
Thermal correction to Energy 0.408685 Eh
Thermal correction to Enthalpy 0.409629 Eh
Thermal correction to Gibbs Free Energy 0.297994 Eh
Sum of electronic and zero-point Energies -2939.956620 Eh
Sum of electronic and thermal Energies -2939.918271 Eh
Sum of electronic and thermal Enthalpies -2939.917327 Eh
Sum of electronic and thermal Free Energies -2940.028962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8436 -0.9317 -1.3499 3.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.1203 -271.1775 -259.6930 16.6971 -16.8863 10.2665

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