GENERAL INFO

Title: 000069078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 7 O 11 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: -2513.21470443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1938 -5.5625 -1.9629 6.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3445 -226.6300 -238.4747 -23.5590 -3.4560 8.0315

JOB |

Energies

Energy Value Units
SCF Done: -2513.21453720 Eh
Zero-point correction 0.405347 Eh
Thermal correction to Energy 0.439978 Eh
Thermal correction to Enthalpy 0.440922 Eh
Thermal correction to Gibbs Free Energy 0.338568 Eh
Sum of electronic and zero-point Energies -2512.809190 Eh
Sum of electronic and thermal Energies -2512.774559 Eh
Sum of electronic and thermal Enthalpies -2512.773615 Eh
Sum of electronic and thermal Free Energies -2512.875970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9472 5.1925 -0.7697 6.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4129 -230.9828 -240.4509 -6.7869 13.6280 -0.6909

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