GENERAL INFO

Title: 000279206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15O3P
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: -1260.53896154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4734 -0.0875 -3.6055 3.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5672 -115.9199 -141.6513 -1.2532 1.5820 -3.0572

JOB |

Energies

Energy Value Units
SCF Done: -1260.53900585 Eh
Zero-point correction 0.279209 Eh
Thermal correction to Energy 0.298915 Eh
Thermal correction to Enthalpy 0.299859 Eh
Thermal correction to Gibbs Free Energy 0.228307 Eh
Sum of electronic and zero-point Energies -1260.259797 Eh
Sum of electronic and thermal Energies -1260.240091 Eh
Sum of electronic and thermal Enthalpies -1260.239147 Eh
Sum of electronic and thermal Free Energies -1260.310699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5829 -0.2435 -3.5823 3.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5724 -115.5349 -141.9002 -1.3698 -1.7924 0.6155

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