GENERAL INFO

Title: 000275753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18NO3P
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: -1355.09011741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.3814 1.1115 3.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9957 -147.7235 -139.9438 -0.0016 0.0008 -2.8122

JOB |

Energies

Energy Value Units
SCF Done: -1355.09010318 Eh
Zero-point correction 0.323270 Eh
Thermal correction to Energy 0.343789 Eh
Thermal correction to Enthalpy 0.344733 Eh
Thermal correction to Gibbs Free Energy 0.271200 Eh
Sum of electronic and zero-point Energies -1354.766833 Eh
Sum of electronic and thermal Energies -1354.746314 Eh
Sum of electronic and thermal Enthalpies -1354.745370 Eh
Sum of electronic and thermal Free Energies -1354.818903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.2848 1.3699 3.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9925 -147.0000 -140.6514 0.0002 0.0002 -3.5970

Report data Creative Commons License
This HTML file Creative Commons License