GENERAL INFO

Title: 000132572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 O 11 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: -1481.13890063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8479 0.9051 1.4310 2.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1079 -108.7610 -127.7430 2.3798 -17.1642 2.1008

JOB |

Energies

Energy Value Units
SCF Done: -1481.13891021 Eh
Zero-point correction 0.251034 Eh
Thermal correction to Energy 0.274711 Eh
Thermal correction to Enthalpy 0.275655 Eh
Thermal correction to Gibbs Free Energy 0.195269 Eh
Sum of electronic and zero-point Energies -1480.887876 Eh
Sum of electronic and thermal Energies -1480.864200 Eh
Sum of electronic and thermal Enthalpies -1480.863256 Eh
Sum of electronic and thermal Free Energies -1480.943641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5172 1.4052 -1.4155 2.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7023 -109.5522 -128.6965 3.2431 -16.8703 3.5706

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