GENERAL INFO

Title: 000298019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13O4P
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: -1030.03495091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7476 2.1592 -1.3857 3.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6375 -106.9472 -92.6518 4.5971 2.2768 3.0216

JOB |

Energies

Energy Value Units
SCF Done: -1030.03493243 Eh
Zero-point correction 0.211830 Eh
Thermal correction to Energy 0.229428 Eh
Thermal correction to Enthalpy 0.230372 Eh
Thermal correction to Gibbs Free Energy 0.163634 Eh
Sum of electronic and zero-point Energies -1029.823103 Eh
Sum of electronic and thermal Energies -1029.805504 Eh
Sum of electronic and thermal Enthalpies -1029.804560 Eh
Sum of electronic and thermal Free Energies -1029.871299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0548 0.3813 2.1577 3.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4458 -94.9469 -102.4752 -1.8558 -5.3357 -5.5842

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