GENERAL INFO

Title: 000112436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 3 O 10 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: -2066.36061699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6624 1.4299 -3.0509 3.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1862 -236.7507 -220.4119 -7.9853 -36.8671 41.8325

JOB |

Energies

Energy Value Units
SCF Done: -2066.36046730 Eh
Zero-point correction 0.367121 Eh
Thermal correction to Energy 0.399915 Eh
Thermal correction to Enthalpy 0.400859 Eh
Thermal correction to Gibbs Free Energy 0.292371 Eh
Sum of electronic and zero-point Energies -2065.993347 Eh
Sum of electronic and thermal Energies -2065.960552 Eh
Sum of electronic and thermal Enthalpies -2065.959608 Eh
Sum of electronic and thermal Free Energies -2066.068096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3687 2.5893 2.6983 3.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.7160 -240.1927 -204.7034 3.5322 3.3193 -52.8290

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