GENERAL INFO

Title: 000073860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 7 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: -1446.20893900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5125 2.7285 4.2857 5.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2751 -98.7392 -101.4411 7.4301 -4.1543 4.8112

JOB |

Energies

Energy Value Units
SCF Done: -1446.20889374 Eh
Zero-point correction 0.234000 Eh
Thermal correction to Energy 0.255732 Eh
Thermal correction to Enthalpy 0.256676 Eh
Thermal correction to Gibbs Free Energy 0.179320 Eh
Sum of electronic and zero-point Energies -1445.974894 Eh
Sum of electronic and thermal Energies -1445.953162 Eh
Sum of electronic and thermal Enthalpies -1445.952218 Eh
Sum of electronic and thermal Free Energies -1446.029574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3584 -4.0943 -3.0812 5.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7037 -96.5731 -104.3158 -5.4845 6.6747 1.7816

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