GENERAL INFO

Title: 000258369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11O2P
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: -992.748613333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0311 4.0053 -0.2359 4.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6794 -98.7646 -103.7589 -0.2185 -0.1633 3.2337

JOB |

Energies

Energy Value Units
SCF Done: -992.748592977 Eh
Zero-point correction 0.203351 Eh
Thermal correction to Energy 0.216310 Eh
Thermal correction to Enthalpy 0.217254 Eh
Thermal correction to Gibbs Free Energy 0.164013 Eh
Sum of electronic and zero-point Energies -992.545242 Eh
Sum of electronic and thermal Energies -992.532283 Eh
Sum of electronic and thermal Enthalpies -992.531339 Eh
Sum of electronic and thermal Free Energies -992.584580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -3.9709 0.5771 4.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6748 -97.0626 -104.3655 0.0048 0.0044 2.9888

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