GENERAL INFO

Title: 000229774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15O4P
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: -917.047486557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2880 0.2892 -2.7881 2.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3296 -69.3515 -85.7353 -3.3987 0.7708 -0.4117

JOB |

Energies

Energy Value Units
SCF Done: -917.047532428 Eh
Zero-point correction 0.216860 Eh
Thermal correction to Energy 0.233194 Eh
Thermal correction to Enthalpy 0.234138 Eh
Thermal correction to Gibbs Free Energy 0.170110 Eh
Sum of electronic and zero-point Energies -916.830673 Eh
Sum of electronic and thermal Energies -916.814338 Eh
Sum of electronic and thermal Enthalpies -916.813394 Eh
Sum of electronic and thermal Free Energies -916.877422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0085 0.3392 -2.7974 2.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8295 -73.9092 -86.8897 -0.2598 1.7007 0.3151

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