GENERAL INFO

Title: 000099750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63259
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: -957.527892917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0415 -0.9156 1.0585 2.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4774 -82.7173 -94.8506 -3.3893 0.9075 -3.5651

JOB |

Energies

Energy Value Units
SCF Done: -957.527874588 Eh
Zero-point correction 0.267300 Eh
Thermal correction to Energy 0.285654 Eh
Thermal correction to Enthalpy 0.286598 Eh
Thermal correction to Gibbs Free Energy 0.217334 Eh
Sum of electronic and zero-point Energies -957.260575 Eh
Sum of electronic and thermal Energies -957.242221 Eh
Sum of electronic and thermal Enthalpies -957.241277 Eh
Sum of electronic and thermal Free Energies -957.310540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3328 2.2562 -0.9645 2.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9349 -83.1969 -96.1864 -3.2044 -1.0212 -0.2168

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