GENERAL INFO

Title: 000065081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 O 5 P 1
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: -992.213581648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1258 1.4362 3.5809 4.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9514 -80.7152 -95.3567 -1.3722 2.9687 0.4226

JOB |

Energies

Energy Value Units
SCF Done: -992.213566548 Eh
Zero-point correction 0.220501 Eh
Thermal correction to Energy 0.238437 Eh
Thermal correction to Enthalpy 0.239381 Eh
Thermal correction to Gibbs Free Energy 0.168864 Eh
Sum of electronic and zero-point Energies -991.993065 Eh
Sum of electronic and thermal Energies -991.975129 Eh
Sum of electronic and thermal Enthalpies -991.974185 Eh
Sum of electronic and thermal Free Energies -992.044703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2957 0.8824 -3.7007 4.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3581 -80.1707 -97.4218 -3.7003 1.4222 -1.5030

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