GENERAL INFO

Title: 000279490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13O4P
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: -1182.29499608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1742 -3.8751 2.9315 4.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5076 -121.7073 -116.3208 -7.9408 2.5367 8.0002

JOB |

Energies

Energy Value Units
SCF Done: -1182.29505214 Eh
Zero-point correction 0.238261 Eh
Thermal correction to Energy 0.255890 Eh
Thermal correction to Enthalpy 0.256834 Eh
Thermal correction to Gibbs Free Energy 0.190759 Eh
Sum of electronic and zero-point Energies -1182.056791 Eh
Sum of electronic and thermal Energies -1182.039163 Eh
Sum of electronic and thermal Enthalpies -1182.038218 Eh
Sum of electronic and thermal Free Energies -1182.104293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1351 3.4842 -3.3878 4.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6271 -117.6925 -118.0927 8.9162 -4.8045 7.3189

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