GENERAL INFO

Title: 000194098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 2 O 8 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: -1825.39578969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6061 1.0432 0.3025 4.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1458 -183.9938 -199.8485 19.5557 -7.7404 -3.8386

JOB |

Energies

Energy Value Units
SCF Done: -1825.39568789 Eh
Zero-point correction 0.390585 Eh
Thermal correction to Energy 0.418745 Eh
Thermal correction to Enthalpy 0.419690 Eh
Thermal correction to Gibbs Free Energy 0.329375 Eh
Sum of electronic and zero-point Energies -1825.005103 Eh
Sum of electronic and thermal Energies -1824.976942 Eh
Sum of electronic and thermal Enthalpies -1824.975998 Eh
Sum of electronic and thermal Free Energies -1825.066313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5394 -0.9908 -0.8967 4.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8301 -188.2584 -198.5964 -21.7049 -4.8377 5.2110

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