GENERAL INFO

Title: 000164177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 14 P 3
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: -2312.82852472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3159 -1.8923 0.5414 1.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5637 -175.3408 -164.2882 9.4888 -5.0515 22.5518

JOB |

Energies

Energy Value Units
SCF Done: -2312.82831070 Eh
Zero-point correction 0.252282 Eh
Thermal correction to Energy 0.280284 Eh
Thermal correction to Enthalpy 0.281228 Eh
Thermal correction to Gibbs Free Energy 0.191834 Eh
Sum of electronic and zero-point Energies -2312.576029 Eh
Sum of electronic and thermal Energies -2312.548027 Eh
Sum of electronic and thermal Enthalpies -2312.547082 Eh
Sum of electronic and thermal Free Energies -2312.636477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1772 -1.7648 -0.9101 1.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4309 -166.7531 -173.6123 -4.0667 -2.7012 -23.3140

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