GENERAL INFO

Title: 000196495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 O 13 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: -1749.15433723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0570 -0.5761 4.4760 4.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8682 -168.3760 -166.2762 -8.8246 -4.5860 -3.3527

JOB |

Energies

Energy Value Units
SCF Done: -1749.15429795 Eh
Zero-point correction 0.344460 Eh
Thermal correction to Energy 0.372715 Eh
Thermal correction to Enthalpy 0.373659 Eh
Thermal correction to Gibbs Free Energy 0.285644 Eh
Sum of electronic and zero-point Energies -1748.809838 Eh
Sum of electronic and thermal Energies -1748.781583 Eh
Sum of electronic and thermal Enthalpies -1748.780638 Eh
Sum of electronic and thermal Free Energies -1748.868654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6419 -1.0061 4.3529 4.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7377 -169.3591 -165.2435 -8.1122 -5.5577 -2.4126

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