GENERAL INFO

Title: 000198387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -955.113753916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1108 1.9997 0.0790 9.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5937 -87.2510 -86.6158 3.4510 0.1501 -0.0549

JOB |

Energies

Energy Value Units
SCF Done: -955.113708611 Eh
Zero-point correction 0.227086 Eh
Thermal correction to Energy 0.239626 Eh
Thermal correction to Enthalpy 0.240570 Eh
Thermal correction to Gibbs Free Energy 0.188452 Eh
Sum of electronic and zero-point Energies -954.886623 Eh
Sum of electronic and thermal Energies -954.874082 Eh
Sum of electronic and thermal Enthalpies -954.873138 Eh
Sum of electronic and thermal Free Energies -954.925257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0945 2.0746 -0.0357 9.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8050 -87.2848 -86.6120 3.2856 -0.0586 -0.0138

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