GENERAL INFO

Title: 000298018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13O4P
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: -1144.20736739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0837 -2.7435 0.2628 4.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6928 -121.2632 -105.7710 -9.4532 -1.7994 2.4780

JOB |

Energies

Energy Value Units
SCF Done: -1144.20735586 Eh
Zero-point correction 0.231317 Eh
Thermal correction to Energy 0.249548 Eh
Thermal correction to Enthalpy 0.250492 Eh
Thermal correction to Gibbs Free Energy 0.183250 Eh
Sum of electronic and zero-point Energies -1143.976039 Eh
Sum of electronic and thermal Energies -1143.957808 Eh
Sum of electronic and thermal Enthalpies -1143.956864 Eh
Sum of electronic and thermal Free Energies -1144.024106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4562 -0.6132 2.1874 4.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4306 -104.6792 -117.1553 -9.6773 8.8932 3.4733

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