GENERAL INFO

Title: 000230483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11O3P
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: -1029.82997313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8013 -2.7208 1.8134 3.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9583 -96.1963 -95.5935 -6.1868 2.6295 4.6115

JOB |

Energies

Energy Value Units
SCF Done: -1029.83002932 Eh
Zero-point correction 0.200270 Eh
Thermal correction to Energy 0.215053 Eh
Thermal correction to Enthalpy 0.215997 Eh
Thermal correction to Gibbs Free Energy 0.156260 Eh
Sum of electronic and zero-point Energies -1029.629760 Eh
Sum of electronic and thermal Energies -1029.614977 Eh
Sum of electronic and thermal Enthalpies -1029.614032 Eh
Sum of electronic and thermal Free Energies -1029.673769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0472 -2.8808 -1.3927 3.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2913 -97.1247 -94.7369 5.7145 1.2499 -4.7990

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