GENERAL INFO

Title: 000116686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 O 3 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: -957.260412651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9864 -2.2188 0.7377 2.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2060 -94.8406 -84.2465 3.4924 -2.0782 -1.1051

JOB |

Energies

Energy Value Units
SCF Done: -957.260325986 Eh
Zero-point correction 0.255196 Eh
Thermal correction to Energy 0.271115 Eh
Thermal correction to Enthalpy 0.272059 Eh
Thermal correction to Gibbs Free Energy 0.209691 Eh
Sum of electronic and zero-point Energies -957.005130 Eh
Sum of electronic and thermal Energies -956.989211 Eh
Sum of electronic and thermal Enthalpies -956.988267 Eh
Sum of electronic and thermal Free Energies -957.050635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8738 -2.0229 -1.2569 2.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5044 -87.7961 -90.9973 2.5522 0.4699 -5.2514

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