GENERAL INFO

Title: 000229775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17O4P
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: -956.307097761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6049 0.8671 -3.2696 3.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6942 -78.0409 -91.8914 -1.0421 5.3126 2.8994

JOB |

Energies

Energy Value Units
SCF Done: -956.307055717 Eh
Zero-point correction 0.244490 Eh
Thermal correction to Energy 0.261326 Eh
Thermal correction to Enthalpy 0.262270 Eh
Thermal correction to Gibbs Free Energy 0.198330 Eh
Sum of electronic and zero-point Energies -956.062566 Eh
Sum of electronic and thermal Energies -956.045730 Eh
Sum of electronic and thermal Enthalpies -956.044786 Eh
Sum of electronic and thermal Free Energies -956.108725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4479 0.0236 -3.4072 3.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6842 -77.8227 -93.4098 0.7263 4.1251 -2.5625

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