GENERAL INFO

Title: 000121969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 18 P 4
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: -2955.18000609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9005 3.6666 2.6136 8.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5145 -177.6217 -213.0716 -10.7176 -7.4018 7.6972

JOB |

Energies

Energy Value Units
SCF Done: -2955.17987675 Eh
Zero-point correction 0.278972 Eh
Thermal correction to Energy 0.312615 Eh
Thermal correction to Enthalpy 0.313559 Eh
Thermal correction to Gibbs Free Energy 0.213518 Eh
Sum of electronic and zero-point Energies -2954.900904 Eh
Sum of electronic and thermal Energies -2954.867262 Eh
Sum of electronic and thermal Enthalpies -2954.866318 Eh
Sum of electronic and thermal Free Energies -2954.966359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0386 3.3161 2.7090 8.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8612 -178.7332 -212.7421 -11.6496 -8.8150 6.0325

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