GENERAL INFO

Title: 000172953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1187.06726694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0020 -0.9977 -0.4617 3.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9479 -117.0856 -130.5327 -0.3410 1.7941 -3.0534

JOB |

Energies

Energy Value Units
SCF Done: -1187.06728474 Eh
Zero-point correction 0.324509 Eh
Thermal correction to Energy 0.346166 Eh
Thermal correction to Enthalpy 0.347110 Eh
Thermal correction to Gibbs Free Energy 0.271562 Eh
Sum of electronic and zero-point Energies -1186.742775 Eh
Sum of electronic and thermal Energies -1186.721118 Eh
Sum of electronic and thermal Enthalpies -1186.720174 Eh
Sum of electronic and thermal Free Energies -1186.795722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9716 1.0685 -0.4997 3.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8415 -117.3802 -130.3864 -0.5260 -0.7265 3.1639

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