GENERAL INFO

Title: 000214964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N5O5P2
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: -2107.30438892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1095 1.7978 -0.2014 1.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7432 -173.5822 -198.3070 5.6609 22.5457 -24.9537

JOB |

Energies

Energy Value Units
SCF Done: -2107.30433494 Eh
Zero-point correction 0.429933 Eh
Thermal correction to Energy 0.464457 Eh
Thermal correction to Enthalpy 0.465401 Eh
Thermal correction to Gibbs Free Energy 0.354479 Eh
Sum of electronic and zero-point Energies -2106.874402 Eh
Sum of electronic and thermal Energies -2106.839878 Eh
Sum of electronic and thermal Enthalpies -2106.838934 Eh
Sum of electronic and thermal Free Energies -2106.949856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0814 1.7719 0.3757 1.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4559 -178.5846 -195.2621 -6.8608 21.1801 27.2485

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