GENERAL INFO

Title: 000078085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1329.72907027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9807 2.9238 -2.2887 3.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1218 -123.6102 -101.1418 1.8639 -2.8374 -5.9977

JOB |

Energies

Energy Value Units
SCF Done: -1329.72912243 Eh
Zero-point correction 0.220991 Eh
Thermal correction to Energy 0.242028 Eh
Thermal correction to Enthalpy 0.242972 Eh
Thermal correction to Gibbs Free Energy 0.168063 Eh
Sum of electronic and zero-point Energies -1329.508132 Eh
Sum of electronic and thermal Energies -1329.487095 Eh
Sum of electronic and thermal Enthalpies -1329.486151 Eh
Sum of electronic and thermal Free Energies -1329.561059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0946 -3.1380 1.9243 3.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7663 -121.0034 -102.6153 -2.6597 3.2647 -8.6923

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