GENERAL INFO

Title: 000002219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -1140.35808223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2570 3.1565 1.1430 5.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5570 -99.1913 -94.1812 -0.6935 -8.6526 -2.2984

JOB |

Energies

Energy Value Units
SCF Done: -1140.35795291 Eh
Zero-point correction 0.202027 Eh
Thermal correction to Energy 0.218421 Eh
Thermal correction to Enthalpy 0.219365 Eh
Thermal correction to Gibbs Free Energy 0.159279 Eh
Sum of electronic and zero-point Energies -1140.155926 Eh
Sum of electronic and thermal Energies -1140.139532 Eh
Sum of electronic and thermal Enthalpies -1140.138588 Eh
Sum of electronic and thermal Free Energies -1140.198674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9356 -3.8273 2.4752 5.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0688 -96.9747 -92.9875 -4.2018 10.9507 0.9058

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