GENERAL INFO

Title: 000280089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23O3P
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: -1493.64101457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0909 0.2836 6.7531 6.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4159 -149.6652 -178.8477 0.9038 -1.8294 -0.0375

JOB |

Energies

Energy Value Units
SCF Done: -1493.64093308 Eh
Zero-point correction 0.400552 Eh
Thermal correction to Energy 0.428004 Eh
Thermal correction to Enthalpy 0.428948 Eh
Thermal correction to Gibbs Free Energy 0.339440 Eh
Sum of electronic and zero-point Energies -1493.240381 Eh
Sum of electronic and thermal Energies -1493.212930 Eh
Sum of electronic and thermal Enthalpies -1493.211985 Eh
Sum of electronic and thermal Free Energies -1493.301494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9722 2.9933 5.9817 6.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4894 -154.7356 -172.1072 0.7178 -4.0976 -10.0172

Report data Creative Commons License
This HTML file Creative Commons License