GENERAL INFO

Title: 000123744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 O 12 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: -1634.77811578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9701 1.0671 2.2086 5.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3322 -153.1633 -136.3843 39.6050 -4.3650 8.9624

JOB |

Energies

Energy Value Units
SCF Done: -1634.77816226 Eh
Zero-point correction 0.314830 Eh
Thermal correction to Energy 0.339694 Eh
Thermal correction to Enthalpy 0.340638 Eh
Thermal correction to Gibbs Free Energy 0.259495 Eh
Sum of electronic and zero-point Energies -1634.463332 Eh
Sum of electronic and thermal Energies -1634.438468 Eh
Sum of electronic and thermal Enthalpies -1634.437524 Eh
Sum of electronic and thermal Free Energies -1634.518667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5030 -2.1715 2.3932 5.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8832 -138.8129 -143.6629 35.0951 15.3055 -13.0294

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