GENERAL INFO

Title: 000000230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 O 8 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: -1139.15441220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6293 -1.2135 -0.4221 2.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8570 -98.2986 -89.6030 -2.9548 -3.7111 1.6026

JOB |

Energies

Energy Value Units
SCF Done: -1139.15440660 Eh
Zero-point correction 0.178328 Eh
Thermal correction to Energy 0.194410 Eh
Thermal correction to Enthalpy 0.195354 Eh
Thermal correction to Gibbs Free Energy 0.134536 Eh
Sum of electronic and zero-point Energies -1138.976079 Eh
Sum of electronic and thermal Energies -1138.959997 Eh
Sum of electronic and thermal Enthalpies -1138.959053 Eh
Sum of electronic and thermal Free Energies -1139.019871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5338 1.3283 0.4342 2.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7009 -97.5855 -89.5194 3.7682 3.4472 2.1702

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