GENERAL INFO

Title: 000101158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80972
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: -957.538534076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5963 0.5213 -0.0091 1.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7897 -84.7762 -93.1673 -5.6590 4.1396 2.8921

JOB |

Energies

Energy Value Units
SCF Done: -957.538511284 Eh
Zero-point correction 0.267467 Eh
Thermal correction to Energy 0.285328 Eh
Thermal correction to Enthalpy 0.286272 Eh
Thermal correction to Gibbs Free Energy 0.221346 Eh
Sum of electronic and zero-point Energies -957.271044 Eh
Sum of electronic and thermal Energies -957.253183 Eh
Sum of electronic and thermal Enthalpies -957.252239 Eh
Sum of electronic and thermal Free Energies -957.317165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5951 0.5155 0.1050 1.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0461 -84.5538 -93.7315 5.4936 3.6078 -2.8192

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