GENERAL INFO

Title: 000001073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 11 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: -1706.35495022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2755 0.9060 -1.4848 7.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1831 -112.9022 -128.8176 1.7346 4.3976 6.9036

JOB |

Energies

Energy Value Units
SCF Done: -1706.35492272 Eh
Zero-point correction 0.202427 Eh
Thermal correction to Energy 0.223403 Eh
Thermal correction to Enthalpy 0.224347 Eh
Thermal correction to Gibbs Free Energy 0.152436 Eh
Sum of electronic and zero-point Energies -1706.152496 Eh
Sum of electronic and thermal Energies -1706.131520 Eh
Sum of electronic and thermal Enthalpies -1706.130576 Eh
Sum of electronic and thermal Free Energies -1706.202487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0972 2.2775 0.6361 7.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9263 -112.7537 -129.6486 -0.8725 4.1901 -5.7247

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