GENERAL INFO

Title: 000239244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154103
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: -996.792068942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6356 2.2043 -1.1167 2.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3092 -96.4327 -95.4038 -8.8887 4.6392 3.9543

JOB |

Energies

Energy Value Units
SCF Done: -996.792031438 Eh
Zero-point correction 0.294549 Eh
Thermal correction to Energy 0.313737 Eh
Thermal correction to Enthalpy 0.314681 Eh
Thermal correction to Gibbs Free Energy 0.246481 Eh
Sum of electronic and zero-point Energies -996.497482 Eh
Sum of electronic and thermal Energies -996.478294 Eh
Sum of electronic and thermal Enthalpies -996.477350 Eh
Sum of electronic and thermal Free Energies -996.545550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6442 -2.2129 -1.0877 2.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4568 -95.2712 -95.3468 -8.5743 -4.3671 -3.8215

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