GENERAL INFO

Title: 000088566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -1033.53062120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5170 3.0938 2.9011 4.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1351 -102.5401 -95.8597 6.1249 8.3594 -6.5719

JOB |

Energies

Energy Value Units
SCF Done: -1033.53055080 Eh
Zero-point correction 0.275892 Eh
Thermal correction to Energy 0.296141 Eh
Thermal correction to Enthalpy 0.297085 Eh
Thermal correction to Gibbs Free Energy 0.222476 Eh
Sum of electronic and zero-point Energies -1033.254659 Eh
Sum of electronic and thermal Energies -1033.234410 Eh
Sum of electronic and thermal Enthalpies -1033.233465 Eh
Sum of electronic and thermal Free Energies -1033.308075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0553 4.0855 -1.8956 4.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3208 -108.0200 -95.0584 -2.8851 4.2714 5.8495

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