GENERAL INFO

Title: 000014050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9590
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: -957.535346390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8582 0.0748 3.0765 3.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7774 -83.4409 -93.7720 -0.6748 14.7621 0.1437

JOB |

Energies

Energy Value Units
SCF Done: -957.535352916 Eh
Zero-point correction 0.267793 Eh
Thermal correction to Energy 0.285706 Eh
Thermal correction to Enthalpy 0.286650 Eh
Thermal correction to Gibbs Free Energy 0.219959 Eh
Sum of electronic and zero-point Energies -957.267560 Eh
Sum of electronic and thermal Energies -957.249647 Eh
Sum of electronic and thermal Enthalpies -957.248703 Eh
Sum of electronic and thermal Free Energies -957.315394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8328 0.1624 3.0883 3.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6113 -83.4327 -94.1763 -0.3664 14.0387 0.0453

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