GENERAL INFO

Title: 000199243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 O 2 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: -844.083886134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2006 2.7451 -1.3779 3.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5377 -90.8206 -78.8678 2.7908 0.1217 3.2024

JOB |

Energies

Energy Value Units
SCF Done: -844.083841407 Eh
Zero-point correction 0.244109 Eh
Thermal correction to Energy 0.259084 Eh
Thermal correction to Enthalpy 0.260028 Eh
Thermal correction to Gibbs Free Energy 0.200222 Eh
Sum of electronic and zero-point Energies -843.839732 Eh
Sum of electronic and thermal Energies -843.824757 Eh
Sum of electronic and thermal Enthalpies -843.823813 Eh
Sum of electronic and thermal Free Energies -843.883619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4594 2.1518 -2.0288 3.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9322 -81.3155 -89.1695 -0.3879 -0.1034 6.3652

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