GENERAL INFO

Title: 000055532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 O 4 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: -917.083971090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5013 -0.3520 -3.6260 3.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8831 -77.5697 -86.2644 -0.5109 2.1458 0.2050

JOB |

Energies

Energy Value Units
SCF Done: -917.084035108 Eh
Zero-point correction 0.217143 Eh
Thermal correction to Energy 0.232564 Eh
Thermal correction to Enthalpy 0.233508 Eh
Thermal correction to Gibbs Free Energy 0.175089 Eh
Sum of electronic and zero-point Energies -916.866893 Eh
Sum of electronic and thermal Energies -916.851471 Eh
Sum of electronic and thermal Enthalpies -916.850527 Eh
Sum of electronic and thermal Free Energies -916.908946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5612 0.5608 -3.5917 3.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8765 -77.5587 -86.3089 -0.0989 -2.2587 0.0917

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