GENERAL INFO

Title: 000185966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 O 3 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: -1147.59451736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3113 0.6282 -2.4793 2.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2810 -107.5967 -112.5306 1.0981 -4.7065 8.3076

JOB |

Energies

Energy Value Units
SCF Done: -1147.59456281 Eh
Zero-point correction 0.281665 Eh
Thermal correction to Energy 0.300643 Eh
Thermal correction to Enthalpy 0.301587 Eh
Thermal correction to Gibbs Free Energy 0.233052 Eh
Sum of electronic and zero-point Energies -1147.312897 Eh
Sum of electronic and thermal Energies -1147.293920 Eh
Sum of electronic and thermal Enthalpies -1147.292976 Eh
Sum of electronic and thermal Free Energies -1147.361511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5142 -0.0954 2.5228 2.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9868 -104.3316 -119.0596 1.1832 5.2619 5.9907

Report data Creative Commons License
This HTML file Creative Commons License