GENERAL INFO

Title: 000183662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 O 5 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: -1376.34798045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5560 -0.0650 3.9126 3.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4701 -122.2670 -147.4265 3.4669 -0.4131 0.3245

JOB |

Energies

Energy Value Units
SCF Done: -1376.34789782 Eh
Zero-point correction 0.345689 Eh
Thermal correction to Energy 0.370357 Eh
Thermal correction to Enthalpy 0.371301 Eh
Thermal correction to Gibbs Free Energy 0.287482 Eh
Sum of electronic and zero-point Energies -1376.002209 Eh
Sum of electronic and thermal Energies -1375.977541 Eh
Sum of electronic and thermal Enthalpies -1375.976596 Eh
Sum of electronic and thermal Free Energies -1376.060415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8308 0.4330 -3.8398 3.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4135 -120.8580 -147.5275 -4.2253 -2.3560 3.1171

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