GENERAL INFO

Title: 000076589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -1036.03280062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6968 -0.5541 3.3208 4.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1844 -93.0964 -107.2533 5.5202 -7.8794 3.8093

JOB |

Energies

Energy Value Units
SCF Done: -1036.03273577 Eh
Zero-point correction 0.323334 Eh
Thermal correction to Energy 0.342605 Eh
Thermal correction to Enthalpy 0.343549 Eh
Thermal correction to Gibbs Free Energy 0.273728 Eh
Sum of electronic and zero-point Energies -1035.709402 Eh
Sum of electronic and thermal Energies -1035.690130 Eh
Sum of electronic and thermal Enthalpies -1035.689186 Eh
Sum of electronic and thermal Free Energies -1035.759008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5915 2.0616 -3.4389 4.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9334 -101.8236 -108.1795 -4.2653 3.6163 8.0370

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