GENERAL INFO

Title: 000024376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 O 6 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: -1336.13708026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3530 -2.2130 -1.6235 3.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2890 -122.6859 -129.1496 8.4060 11.4159 -8.7995

JOB |

Energies

Energy Value Units
SCF Done: -1336.13710907 Eh
Zero-point correction 0.308893 Eh
Thermal correction to Energy 0.333281 Eh
Thermal correction to Enthalpy 0.334225 Eh
Thermal correction to Gibbs Free Energy 0.250051 Eh
Sum of electronic and zero-point Energies -1335.828216 Eh
Sum of electronic and thermal Energies -1335.803828 Eh
Sum of electronic and thermal Enthalpies -1335.802884 Eh
Sum of electronic and thermal Free Energies -1335.887058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4130 0.8205 2.5634 3.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7602 -116.7804 -136.0839 0.4000 -12.0581 2.2377

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