GENERAL INFO

Title: 000275758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20NO5P
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: -1582.70159986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8323 0.0009 -0.1441 0.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4240 -145.1677 -169.7313 0.0513 21.1641 -0.0378

JOB |

Energies

Energy Value Units
SCF Done: -1582.70161094 Eh
Zero-point correction 0.365038 Eh
Thermal correction to Energy 0.391785 Eh
Thermal correction to Enthalpy 0.392729 Eh
Thermal correction to Gibbs Free Energy 0.302209 Eh
Sum of electronic and zero-point Energies -1582.336573 Eh
Sum of electronic and thermal Energies -1582.309826 Eh
Sum of electronic and thermal Enthalpies -1582.308882 Eh
Sum of electronic and thermal Free Energies -1582.399402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8390 -0.0014 -0.0975 0.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0870 -145.1695 -172.0846 -0.0212 21.2017 0.0194

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