GENERAL INFO

Title: 000108108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 8 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: -1178.39809713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4325 2.5295 -1.7417 3.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4936 -103.1170 -91.7999 -13.6658 -9.6258 3.7757

JOB |

Energies

Energy Value Units
SCF Done: -1178.39806289 Eh
Zero-point correction 0.205156 Eh
Thermal correction to Energy 0.223531 Eh
Thermal correction to Enthalpy 0.224475 Eh
Thermal correction to Gibbs Free Energy 0.156476 Eh
Sum of electronic and zero-point Energies -1178.192907 Eh
Sum of electronic and thermal Energies -1178.174532 Eh
Sum of electronic and thermal Enthalpies -1178.173588 Eh
Sum of electronic and thermal Free Energies -1178.241587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3361 2.7237 1.5100 3.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4810 -104.3081 -90.4486 11.0700 -11.7551 -2.6213

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