GENERAL INFO

Title: 000249653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23O4P
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: -1492.70327420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1133 0.2004 -0.0177 0.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3781 -136.6593 -164.5139 0.7153 -1.2035 3.9271

JOB |

Energies

Energy Value Units
SCF Done: -1492.70328676 Eh
Zero-point correction 0.391601 Eh
Thermal correction to Energy 0.418471 Eh
Thermal correction to Enthalpy 0.419415 Eh
Thermal correction to Gibbs Free Energy 0.325423 Eh
Sum of electronic and zero-point Energies -1492.311686 Eh
Sum of electronic and thermal Energies -1492.284816 Eh
Sum of electronic and thermal Enthalpies -1492.283872 Eh
Sum of electronic and thermal Free Energies -1492.377864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1124 0.1982 0.0352 0.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4163 -136.2073 -164.9328 -0.6124 -1.5045 -1.5518

Report data Creative Commons License
This HTML file Creative Commons License