GENERAL INFO

Title: 000190011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 O 4 P 1
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: -950.283473830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0777 2.6054 -0.4437 2.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3759 -77.5780 -86.7512 0.5428 0.2697 1.3785

JOB |

Energies

Energy Value Units
SCF Done: -950.283417766 Eh
Zero-point correction 0.134945 Eh
Thermal correction to Energy 0.146825 Eh
Thermal correction to Enthalpy 0.147770 Eh
Thermal correction to Gibbs Free Energy 0.094832 Eh
Sum of electronic and zero-point Energies -950.148473 Eh
Sum of electronic and thermal Energies -950.136592 Eh
Sum of electronic and thermal Enthalpies -950.135648 Eh
Sum of electronic and thermal Free Energies -950.188586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0203 -2.5284 -0.7739 2.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3533 -80.1739 -83.8611 -0.0321 -0.0654 4.4618

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