GENERAL INFO

Title: 000271723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15O3P
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: -994.185344675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9703 0.2342 2.1086 2.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3162 -93.2601 -101.8414 0.0199 3.0596 -1.6998

JOB |

Energies

Energy Value Units
SCF Done: -994.185353832 Eh
Zero-point correction 0.239457 Eh
Thermal correction to Energy 0.254743 Eh
Thermal correction to Enthalpy 0.255688 Eh
Thermal correction to Gibbs Free Energy 0.195726 Eh
Sum of electronic and zero-point Energies -993.945897 Eh
Sum of electronic and thermal Energies -993.930610 Eh
Sum of electronic and thermal Enthalpies -993.929666 Eh
Sum of electronic and thermal Free Energies -993.989628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7448 -0.0526 -2.3091 2.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3256 -93.0054 -99.3632 -0.1426 -5.0170 -0.5083

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