GENERAL INFO

Title: 000197755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 O 4 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: -1028.83076691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2294 -0.3056 0.0004 9.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5690 -89.3477 -98.5873 0.9650 -0.0009 -0.0696

JOB |

Energies

Energy Value Units
SCF Done: -1028.83076493 Eh
Zero-point correction 0.195631 Eh
Thermal correction to Energy 0.207871 Eh
Thermal correction to Enthalpy 0.208815 Eh
Thermal correction to Gibbs Free Energy 0.157341 Eh
Sum of electronic and zero-point Energies -1028.635134 Eh
Sum of electronic and thermal Energies -1028.622894 Eh
Sum of electronic and thermal Enthalpies -1028.621950 Eh
Sum of electronic and thermal Free Energies -1028.673424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2319 0.2209 -0.0009 9.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6350 -89.3261 -98.5877 0.4814 -0.0041 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License