GENERAL INFO

Title: 000277240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28NO7P
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: -1813.88543407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4596 1.4808 1.6728 2.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2526 -176.2292 -185.0395 1.0333 10.2942 7.7677

JOB |

Energies

Energy Value Units
SCF Done: -1813.88551537 Eh
Zero-point correction 0.474667 Eh
Thermal correction to Energy 0.507322 Eh
Thermal correction to Enthalpy 0.508266 Eh
Thermal correction to Gibbs Free Energy 0.404633 Eh
Sum of electronic and zero-point Energies -1813.410849 Eh
Sum of electronic and thermal Energies -1813.378193 Eh
Sum of electronic and thermal Enthalpies -1813.377249 Eh
Sum of electronic and thermal Free Energies -1813.480882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0201 1.6167 -1.2441 2.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6999 -178.0983 -187.4527 -10.0125 10.7872 -0.9190

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