GENERAL INFO

Title: 000212078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21O2P
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: -846.498931090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6814 -2.0204 2.0112 3.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2242 -84.9491 -89.9392 2.8841 -0.7709 7.4996

JOB |

Energies

Energy Value Units
SCF Done: -846.498834254 Eh
Zero-point correction 0.286850 Eh
Thermal correction to Energy 0.303533 Eh
Thermal correction to Enthalpy 0.304477 Eh
Thermal correction to Gibbs Free Energy 0.241653 Eh
Sum of electronic and zero-point Energies -846.211984 Eh
Sum of electronic and thermal Energies -846.195301 Eh
Sum of electronic and thermal Enthalpies -846.194357 Eh
Sum of electronic and thermal Free Energies -846.257181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0375 1.9664 -2.4519 3.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4806 -81.8561 -93.3907 0.2796 -0.3558 5.1498

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