GENERAL INFO

Title: 000097198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 9 O 4 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: -1947.42064970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4359 2.1656 3.9318 7.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4498 -219.0837 -210.3431 -10.4216 -3.1642 -8.4304

JOB |

Energies

Energy Value Units
SCF Done: -1947.42055706 Eh
Zero-point correction 0.449614 Eh
Thermal correction to Energy 0.483244 Eh
Thermal correction to Enthalpy 0.484188 Eh
Thermal correction to Gibbs Free Energy 0.377371 Eh
Sum of electronic and zero-point Energies -1946.970943 Eh
Sum of electronic and thermal Energies -1946.937313 Eh
Sum of electronic and thermal Enthalpies -1946.936369 Eh
Sum of electronic and thermal Free Energies -1947.043186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2088 2.6052 1.6764 7.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7179 -213.3321 -205.6245 -16.0253 11.0836 1.3813

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