GENERAL INFO

Title: 000124793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 6 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: -2156.20102059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8397 -8.8108 2.3481 10.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7450 -215.8615 -219.8347 -17.6132 20.5850 -7.2703

JOB |

Energies

Energy Value Units
SCF Done: -2156.20097439 Eh
Zero-point correction 0.412663 Eh
Thermal correction to Energy 0.446572 Eh
Thermal correction to Enthalpy 0.447516 Eh
Thermal correction to Gibbs Free Energy 0.343618 Eh
Sum of electronic and zero-point Energies -2155.788311 Eh
Sum of electronic and thermal Energies -2155.754403 Eh
Sum of electronic and thermal Enthalpies -2155.753459 Eh
Sum of electronic and thermal Free Energies -2155.857357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9551 9.3613 1.8080 10.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.1150 -216.1070 -218.8956 -17.9340 -20.2921 5.9866

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