GENERAL INFO

Title: 000014029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 6 P 2
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: -1371.08452509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5822 2.2289 -3.7645 4.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3329 -100.2727 -92.6192 -6.4240 6.1207 3.7064

JOB |

Energies

Energy Value Units
SCF Done: -1371.08448366 Eh
Zero-point correction 0.229891 Eh
Thermal correction to Energy 0.249591 Eh
Thermal correction to Enthalpy 0.250536 Eh
Thermal correction to Gibbs Free Energy 0.179976 Eh
Sum of electronic and zero-point Energies -1370.854593 Eh
Sum of electronic and thermal Energies -1370.834892 Eh
Sum of electronic and thermal Enthalpies -1370.833948 Eh
Sum of electronic and thermal Free Energies -1370.904508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6216 2.3289 3.6967 4.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9080 -94.9448 -95.0070 7.5900 6.1934 -2.3201

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