GENERAL INFO

Title: 000240271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21O4P
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: -996.767754105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0251 2.4617 -0.5042 2.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0835 -96.1322 -104.7500 -0.0500 2.8079 -5.9058

JOB |

Energies

Energy Value Units
SCF Done: -996.767698327 Eh
Zero-point correction 0.296513 Eh
Thermal correction to Energy 0.315073 Eh
Thermal correction to Enthalpy 0.316017 Eh
Thermal correction to Gibbs Free Energy 0.247543 Eh
Sum of electronic and zero-point Energies -996.471185 Eh
Sum of electronic and thermal Energies -996.452626 Eh
Sum of electronic and thermal Enthalpies -996.451681 Eh
Sum of electronic and thermal Free Energies -996.520155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2393 0.4731 -1.0384 2.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1233 -86.0103 -102.2383 -3.3179 -6.0693 -4.3294

Report data Creative Commons License
This HTML file Creative Commons License