GENERAL INFO

Title: 000265767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23O5P
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: -1339.49993430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3164 -3.3658 0.1665 3.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2403 -136.3251 -134.5327 -15.6125 5.2633 -10.0229

JOB |

Energies

Energy Value Units
SCF Done: -1339.49981908 Eh
Zero-point correction 0.361135 Eh
Thermal correction to Energy 0.386340 Eh
Thermal correction to Enthalpy 0.387284 Eh
Thermal correction to Gibbs Free Energy 0.302043 Eh
Sum of electronic and zero-point Energies -1339.138684 Eh
Sum of electronic and thermal Energies -1339.113480 Eh
Sum of electronic and thermal Enthalpies -1339.112535 Eh
Sum of electronic and thermal Free Energies -1339.197776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5627 3.5653 0.2480 3.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4405 -140.7011 -138.0077 10.0364 2.7611 -5.7646

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