GENERAL INFO

Title: 000253202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19O5P
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: -1222.95732897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5257 1.0722 2.7241 2.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6487 -114.3324 -120.1206 -8.0971 -1.3393 -4.1458

JOB |

Energies

Energy Value Units
SCF Done: -1222.95715329 Eh
Zero-point correction 0.299874 Eh
Thermal correction to Energy 0.321380 Eh
Thermal correction to Enthalpy 0.322324 Eh
Thermal correction to Gibbs Free Energy 0.246272 Eh
Sum of electronic and zero-point Energies -1222.657279 Eh
Sum of electronic and thermal Energies -1222.635773 Eh
Sum of electronic and thermal Enthalpies -1222.634829 Eh
Sum of electronic and thermal Free Energies -1222.710881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4459 -0.6949 -2.8572 2.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7211 -118.0280 -121.4349 -0.3718 -2.3749 -3.8091

Report data Creative Commons License
This HTML file Creative Commons License