GENERAL INFO

Title: 000240513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13O5P
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: -991.030664686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8538 -0.3428 1.6083 1.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2288 -86.0639 -77.4243 21.4925 -0.4021 2.1786

JOB |

Energies

Energy Value Units
SCF Done: -991.030665695 Eh
Zero-point correction 0.199786 Eh
Thermal correction to Energy 0.215725 Eh
Thermal correction to Enthalpy 0.216669 Eh
Thermal correction to Gibbs Free Energy 0.156066 Eh
Sum of electronic and zero-point Energies -990.830879 Eh
Sum of electronic and thermal Energies -990.814941 Eh
Sum of electronic and thermal Enthalpies -990.813996 Eh
Sum of electronic and thermal Free Energies -990.874600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9015 -0.6725 -1.4729 1.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4646 -80.5964 -83.1372 -16.6488 13.7490 5.3066

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