GENERAL INFO

Title: 000192276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 5 O 9 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: -2216.17162658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.7384 11.2980 -2.6481 21.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.3335 -271.7624 -229.6639 23.9024 -40.2711 6.9488

JOB |

Energies

Energy Value Units
SCF Done: -2216.17162975 Eh
Zero-point correction 0.418336 Eh
Thermal correction to Energy 0.453275 Eh
Thermal correction to Enthalpy 0.454219 Eh
Thermal correction to Gibbs Free Energy 0.348264 Eh
Sum of electronic and zero-point Energies -2215.753294 Eh
Sum of electronic and thermal Energies -2215.718355 Eh
Sum of electronic and thermal Enthalpies -2215.717411 Eh
Sum of electronic and thermal Free Energies -2215.823365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8375 -9.0296 3.5965 21.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.6140 -264.9227 -231.1261 -12.5293 41.2376 5.9848

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