GENERAL INFO

Title: 000241857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15O3P
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: -1108.34441968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4448 0.7869 -2.3250 2.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4008 -111.9680 -111.6213 2.2685 4.5750 4.3700

JOB |

Energies

Energy Value Units
SCF Done: -1108.34437377 Eh
Zero-point correction 0.256193 Eh
Thermal correction to Energy 0.273756 Eh
Thermal correction to Enthalpy 0.274700 Eh
Thermal correction to Gibbs Free Energy 0.205674 Eh
Sum of electronic and zero-point Energies -1108.088181 Eh
Sum of electronic and thermal Energies -1108.070618 Eh
Sum of electronic and thermal Enthalpies -1108.069673 Eh
Sum of electronic and thermal Free Energies -1108.138699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6890 -1.3993 -1.9471 2.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1812 -108.2350 -115.6288 3.2027 0.1641 -1.0723

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