GENERAL INFO

Title: 000110475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 3 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: -2066.35249619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0938 -0.1074 5.3059 5.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.5413 -270.1701 -200.3057 2.0930 0.4376 0.6084

JOB |

Energies

Energy Value Units
SCF Done: -2066.35248011 Eh
Zero-point correction 0.368426 Eh
Thermal correction to Energy 0.401896 Eh
Thermal correction to Enthalpy 0.402840 Eh
Thermal correction to Gibbs Free Energy 0.292312 Eh
Sum of electronic and zero-point Energies -2065.984054 Eh
Sum of electronic and thermal Energies -2065.950584 Eh
Sum of electronic and thermal Enthalpies -2065.949640 Eh
Sum of electronic and thermal Free Energies -2066.060168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1802 0.0318 5.3046 5.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4540 -268.2572 -199.2520 0.0979 -0.5424 -0.5985

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