GENERAL INFO

Title: 000110252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -1111.17582934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5251 -5.6128 2.2947 7.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0877 -113.9621 -105.7699 17.1842 2.2904 -5.4641

JOB |

Energies

Energy Value Units
SCF Done: -1111.17573174 Eh
Zero-point correction 0.328009 Eh
Thermal correction to Energy 0.348097 Eh
Thermal correction to Enthalpy 0.349041 Eh
Thermal correction to Gibbs Free Energy 0.277481 Eh
Sum of electronic and zero-point Energies -1110.847723 Eh
Sum of electronic and thermal Energies -1110.827635 Eh
Sum of electronic and thermal Enthalpies -1110.826691 Eh
Sum of electronic and thermal Free Energies -1110.898251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3085 6.1400 -0.7421 7.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1674 -110.5473 -108.8536 -15.3074 -7.0073 -6.4408

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