GENERAL INFO

Title: 000033959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 O 6 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: -1414.65331577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6127 -0.3078 1.7481 4.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8868 -143.1543 -140.4488 5.8152 -1.9901 7.4341

JOB |

Energies

Energy Value Units
SCF Done: -1414.65315003 Eh
Zero-point correction 0.364428 Eh
Thermal correction to Energy 0.389805 Eh
Thermal correction to Enthalpy 0.390749 Eh
Thermal correction to Gibbs Free Energy 0.304475 Eh
Sum of electronic and zero-point Energies -1414.288722 Eh
Sum of electronic and thermal Energies -1414.263345 Eh
Sum of electronic and thermal Enthalpies -1414.262401 Eh
Sum of electronic and thermal Free Energies -1414.348675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6135 -0.2637 1.7519 4.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8419 -140.9548 -141.9710 6.8288 -2.3524 7.4751

Report data Creative Commons License
This HTML file Creative Commons License