GENERAL INFO

Title: 000298021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21O3P
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: -1187.96195836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8746 3.1948 -2.9112 4.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3426 -124.3344 -120.5134 12.4898 -6.5308 4.8277

JOB |

Energies

Energy Value Units
SCF Done: -1187.96204322 Eh
Zero-point correction 0.335688 Eh
Thermal correction to Energy 0.355838 Eh
Thermal correction to Enthalpy 0.356782 Eh
Thermal correction to Gibbs Free Energy 0.285443 Eh
Sum of electronic and zero-point Energies -1187.626355 Eh
Sum of electronic and thermal Energies -1187.606205 Eh
Sum of electronic and thermal Enthalpies -1187.605261 Eh
Sum of electronic and thermal Free Energies -1187.676600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8701 3.5339 2.9917 4.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2450 -130.7540 -120.8616 -8.6271 -4.6270 -6.7116

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