GENERAL INFO

Title: 000183663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 O 3 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: -1226.09907078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7673 0.3949 -2.4547 2.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8140 -131.0541 -131.6276 1.4201 -3.7769 -5.0167

JOB |

Energies

Energy Value Units
SCF Done: -1226.09907003 Eh
Zero-point correction 0.337247 Eh
Thermal correction to Energy 0.360097 Eh
Thermal correction to Enthalpy 0.361041 Eh
Thermal correction to Gibbs Free Energy 0.279668 Eh
Sum of electronic and zero-point Energies -1225.761823 Eh
Sum of electronic and thermal Energies -1225.738973 Eh
Sum of electronic and thermal Enthalpies -1225.738029 Eh
Sum of electronic and thermal Free Energies -1225.819402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4483 0.6575 2.4777 2.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8414 -114.4299 -131.6459 0.8086 4.8975 4.2159

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