GENERAL INFO

Title: 000161421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 12 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: -1820.79725088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4162 0.3624 2.7054 3.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9655 -127.1713 -134.9570 -11.0821 -1.3544 -8.9466

JOB |

Energies

Energy Value Units
SCF Done: -1820.79724649 Eh
Zero-point correction 0.233384 Eh
Thermal correction to Energy 0.254273 Eh
Thermal correction to Enthalpy 0.255217 Eh
Thermal correction to Gibbs Free Energy 0.186331 Eh
Sum of electronic and zero-point Energies -1820.563862 Eh
Sum of electronic and thermal Energies -1820.542973 Eh
Sum of electronic and thermal Enthalpies -1820.542029 Eh
Sum of electronic and thermal Free Energies -1820.610916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6872 1.6135 -2.5262 3.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0257 -150.0798 -134.1633 5.9218 7.0275 5.2222

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