GENERAL INFO

Title: 000106625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -957.535250409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8743 -2.0095 -2.7849 3.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5577 -86.3321 -92.3846 -9.4406 -14.0315 -4.8437

JOB |

Energies

Energy Value Units
SCF Done: -957.535255210 Eh
Zero-point correction 0.267518 Eh
Thermal correction to Energy 0.285501 Eh
Thermal correction to Enthalpy 0.286445 Eh
Thermal correction to Gibbs Free Energy 0.218731 Eh
Sum of electronic and zero-point Energies -957.267737 Eh
Sum of electronic and thermal Energies -957.249754 Eh
Sum of electronic and thermal Enthalpies -957.248810 Eh
Sum of electronic and thermal Free Energies -957.316525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8271 1.2731 -3.2166 3.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8538 -84.3553 -94.8566 -5.2355 14.7934 2.8811

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