GENERAL INFO

Title: 000277714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17O4P
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: -1374.93328079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1031 0.2722 0.0023 1.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1709 -129.8103 -147.3626 -1.7517 -2.3741 -5.1187

JOB |

Energies

Energy Value Units
SCF Done: -1374.93326372 Eh
Zero-point correction 0.310783 Eh
Thermal correction to Energy 0.333063 Eh
Thermal correction to Enthalpy 0.334007 Eh
Thermal correction to Gibbs Free Energy 0.253091 Eh
Sum of electronic and zero-point Energies -1374.622480 Eh
Sum of electronic and thermal Energies -1374.600201 Eh
Sum of electronic and thermal Enthalpies -1374.599256 Eh
Sum of electronic and thermal Free Energies -1374.680173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0843 0.3412 0.0323 1.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6184 -127.9385 -147.7360 -1.0129 4.2298 2.8780

Report data Creative Commons License
This HTML file Creative Commons License