GENERAL INFO

Title: 000124794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 6 O 11 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: -2231.34025914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9349 1.3176 -8.3549 8.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6089 -275.2405 -235.3344 -33.3719 -6.3852 26.5215

JOB |

Energies

Energy Value Units
SCF Done: -2231.34029473 Eh
Zero-point correction 0.416478 Eh
Thermal correction to Energy 0.451301 Eh
Thermal correction to Enthalpy 0.452245 Eh
Thermal correction to Gibbs Free Energy 0.349673 Eh
Sum of electronic and zero-point Energies -2230.923816 Eh
Sum of electronic and thermal Energies -2230.888994 Eh
Sum of electronic and thermal Enthalpies -2230.888049 Eh
Sum of electronic and thermal Free Energies -2230.990621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4880 -4.6957 -7.2804 8.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8764 -252.9103 -231.4632 55.3944 11.7421 -1.8361

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