GENERAL INFO

Title: 000187420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 O 8 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: -1682.61490702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8796 2.5476 1.9604 3.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2710 -175.0116 -170.1737 -2.0938 -9.5190 5.1216

JOB |

Energies

Energy Value Units
SCF Done: -1682.61474767 Eh
Zero-point correction 0.459633 Eh
Thermal correction to Energy 0.489416 Eh
Thermal correction to Enthalpy 0.490360 Eh
Thermal correction to Gibbs Free Energy 0.398521 Eh
Sum of electronic and zero-point Energies -1682.155115 Eh
Sum of electronic and thermal Energies -1682.125332 Eh
Sum of electronic and thermal Enthalpies -1682.124388 Eh
Sum of electronic and thermal Free Energies -1682.216226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8774 0.6052 -3.1569 3.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2123 -177.4553 -166.9525 -3.7424 -7.7800 2.0337

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