GENERAL INFO

Title: 000028165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -1034.84323552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6853 -1.2012 -0.9650 1.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3311 -98.2777 -100.4541 -1.2210 -4.5187 3.7368

JOB |

Energies

Energy Value Units
SCF Done: -1034.84312936 Eh
Zero-point correction 0.300423 Eh
Thermal correction to Energy 0.321076 Eh
Thermal correction to Enthalpy 0.322021 Eh
Thermal correction to Gibbs Free Energy 0.248670 Eh
Sum of electronic and zero-point Energies -1034.542706 Eh
Sum of electronic and thermal Energies -1034.522053 Eh
Sum of electronic and thermal Enthalpies -1034.521109 Eh
Sum of electronic and thermal Free Energies -1034.594459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0572 -1.6170 -0.4726 1.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7207 -92.8002 -103.2094 -6.2492 -1.2611 2.5374

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