GENERAL INFO

Title: 000183672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1304.61003395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7350 0.2643 -0.9263 1.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4132 -142.5141 -141.9636 1.1907 -5.4472 1.3409

JOB |

Energies

Energy Value Units
SCF Done: -1304.60984658 Eh
Zero-point correction 0.391563 Eh
Thermal correction to Energy 0.416791 Eh
Thermal correction to Enthalpy 0.417735 Eh
Thermal correction to Gibbs Free Energy 0.334975 Eh
Sum of electronic and zero-point Energies -1304.218283 Eh
Sum of electronic and thermal Energies -1304.193056 Eh
Sum of electronic and thermal Enthalpies -1304.192112 Eh
Sum of electronic and thermal Free Energies -1304.274872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6007 0.3881 -0.9792 1.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5377 -133.4283 -142.6561 9.9342 4.5313 2.1342

Report data Creative Commons License
This HTML file Creative Commons License