GENERAL INFO

Title: 000164466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 4 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: -2086.23450146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3830 0.4332 -2.3945 2.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7728 -177.8519 -223.5451 9.4724 -15.1129 13.3496

JOB |

Energies

Energy Value Units
SCF Done: -2086.23425969 Eh
Zero-point correction 0.428381 Eh
Thermal correction to Energy 0.462628 Eh
Thermal correction to Enthalpy 0.463573 Eh
Thermal correction to Gibbs Free Energy 0.358938 Eh
Sum of electronic and zero-point Energies -2085.805879 Eh
Sum of electronic and thermal Energies -2085.771631 Eh
Sum of electronic and thermal Enthalpies -2085.770687 Eh
Sum of electronic and thermal Free Energies -2085.875321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8143 1.2607 -2.3630 2.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4557 -230.0763 -220.6796 -3.9942 -14.9605 -15.4415

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