GENERAL INFO

Title: 000084920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 O 1 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: -651.181903236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7931 -0.3876 3.5155 5.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0371 -52.4332 -60.5501 -2.7085 9.6959 1.2310

JOB |

Energies

Energy Value Units
SCF Done: -651.181902007 Eh
Zero-point correction 0.155731 Eh
Thermal correction to Energy 0.165429 Eh
Thermal correction to Enthalpy 0.166373 Eh
Thermal correction to Gibbs Free Energy 0.120961 Eh
Sum of electronic and zero-point Energies -651.026171 Eh
Sum of electronic and thermal Energies -651.016473 Eh
Sum of electronic and thermal Enthalpies -651.015529 Eh
Sum of electronic and thermal Free Energies -651.060941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7457 0.3049 3.5740 5.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5063 -52.3525 -60.9456 -2.2568 -9.2341 -0.9259

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