GENERAL INFO

Title: 000190229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 O 2 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: -804.840023650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6028 0.6153 4.4084 4.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3850 -71.8273 -82.4955 -0.0895 6.6720 1.6979

JOB |

Energies

Energy Value Units
SCF Done: -804.840045867 Eh
Zero-point correction 0.214729 Eh
Thermal correction to Energy 0.228786 Eh
Thermal correction to Enthalpy 0.229731 Eh
Thermal correction to Gibbs Free Energy 0.174343 Eh
Sum of electronic and zero-point Energies -804.625317 Eh
Sum of electronic and thermal Energies -804.611260 Eh
Sum of electronic and thermal Enthalpies -804.610315 Eh
Sum of electronic and thermal Free Energies -804.665703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6875 -0.5515 4.3850 4.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1761 -71.8290 -82.4442 0.0554 -6.2590 -1.8969

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