GENERAL INFO

Title: 000261465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11OP
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: -651.178257203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8262 -1.2431 -3.2591 5.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2058 -51.0327 -59.7170 -1.6456 -7.9117 -1.1745

JOB |

Energies

Energy Value Units
SCF Done: -651.178260645 Eh
Zero-point correction 0.156056 Eh
Thermal correction to Energy 0.165946 Eh
Thermal correction to Enthalpy 0.166890 Eh
Thermal correction to Gibbs Free Energy 0.121173 Eh
Sum of electronic and zero-point Energies -651.022204 Eh
Sum of electronic and thermal Energies -651.012314 Eh
Sum of electronic and thermal Enthalpies -651.011370 Eh
Sum of electronic and thermal Free Energies -651.057087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6222 -1.0640 3.5435 5.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1681 -50.9420 -61.0321 0.9724 -7.6477 0.9822

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