GENERAL INFO

Title: 000191345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -915.641120895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8107 -0.4632 1.1103 1.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7909 -78.4445 -88.5492 0.9338 3.1352 2.0881

JOB |

Energies

Energy Value Units
SCF Done: -915.641098510 Eh
Zero-point correction 0.180612 Eh
Thermal correction to Energy 0.194686 Eh
Thermal correction to Enthalpy 0.195630 Eh
Thermal correction to Gibbs Free Energy 0.136763 Eh
Sum of electronic and zero-point Energies -915.460487 Eh
Sum of electronic and thermal Energies -915.446413 Eh
Sum of electronic and thermal Enthalpies -915.445469 Eh
Sum of electronic and thermal Free Energies -915.504335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7980 0.2958 -1.1744 1.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8871 -78.3115 -89.0740 -1.0434 -2.2640 0.8243

Report data Creative Commons License
This HTML file Creative Commons License