GENERAL INFO

Title: 000001095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -1215.27354946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5414 -1.4299 0.0809 1.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2348 -96.1802 -112.6675 1.7474 2.5477 14.0943

JOB |

Energies

Energy Value Units
SCF Done: -1215.27356859 Eh
Zero-point correction 0.189832 Eh
Thermal correction to Energy 0.207743 Eh
Thermal correction to Enthalpy 0.208688 Eh
Thermal correction to Gibbs Free Energy 0.141998 Eh
Sum of electronic and zero-point Energies -1215.083737 Eh
Sum of electronic and thermal Energies -1215.065825 Eh
Sum of electronic and thermal Enthalpies -1215.064881 Eh
Sum of electronic and thermal Free Energies -1215.131570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6687 1.3537 -0.2522 1.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3234 -93.0677 -114.9854 -2.9897 -2.8287 12.5501

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