GENERAL INFO

Title: 000085311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -960.887043900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6258 0.8988 4.2819 4.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4549 -92.7185 -105.8632 0.6490 6.1558 -0.4624

JOB |

Energies

Energy Value Units
SCF Done: -960.887038000 Eh
Zero-point correction 0.319532 Eh
Thermal correction to Energy 0.338796 Eh
Thermal correction to Enthalpy 0.339740 Eh
Thermal correction to Gibbs Free Energy 0.268551 Eh
Sum of electronic and zero-point Energies -960.567506 Eh
Sum of electronic and thermal Energies -960.548242 Eh
Sum of electronic and thermal Enthalpies -960.547298 Eh
Sum of electronic and thermal Free Energies -960.618487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5750 1.3604 -4.1653 4.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2529 -92.4467 -106.4839 -1.4985 5.5276 1.1955

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