GENERAL INFO

Title: 000065127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 9 P 1
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: -1253.55258237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6215 -4.2761 -1.6940 8.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7688 -108.2303 -101.8411 9.0009 -8.4440 2.4384

JOB |

Energies

Energy Value Units
SCF Done: -1253.55253814 Eh
Zero-point correction 0.212469 Eh
Thermal correction to Energy 0.230066 Eh
Thermal correction to Enthalpy 0.231011 Eh
Thermal correction to Gibbs Free Energy 0.166933 Eh
Sum of electronic and zero-point Energies -1253.340069 Eh
Sum of electronic and thermal Energies -1253.322472 Eh
Sum of electronic and thermal Enthalpies -1253.321528 Eh
Sum of electronic and thermal Free Energies -1253.385605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8140 -4.2689 -0.5900 8.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6252 -106.1609 -103.0582 5.1236 -11.2238 3.3466

Report data Creative Commons License
This HTML file Creative Commons License