GENERAL INFO

Title: 000065533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38480
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: -1253.56166781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3610 0.9524 -1.1285 2.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1306 -101.1565 -105.8474 8.2235 3.3564 10.3781

JOB |

Energies

Energy Value Units
SCF Done: -1253.56164612 Eh
Zero-point correction 0.212957 Eh
Thermal correction to Energy 0.230545 Eh
Thermal correction to Enthalpy 0.231489 Eh
Thermal correction to Gibbs Free Energy 0.168609 Eh
Sum of electronic and zero-point Energies -1253.348689 Eh
Sum of electronic and thermal Energies -1253.331101 Eh
Sum of electronic and thermal Enthalpies -1253.330157 Eh
Sum of electronic and thermal Free Energies -1253.393037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5052 -0.2816 1.1832 2.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0681 -96.3894 -106.6281 -6.1210 -0.7007 10.4973

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