GENERAL INFO

Title: 000209698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 O 4 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: -1114.52733970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6325 -0.0379 2.5084 2.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0338 -101.3283 -123.1953 0.1324 -10.2422 0.2963

JOB |

Energies

Energy Value Units
SCF Done: -1114.52731845 Eh
Zero-point correction 0.379266 Eh
Thermal correction to Energy 0.401550 Eh
Thermal correction to Enthalpy 0.402494 Eh
Thermal correction to Gibbs Free Energy 0.323943 Eh
Sum of electronic and zero-point Energies -1114.148052 Eh
Sum of electronic and thermal Energies -1114.125768 Eh
Sum of electronic and thermal Enthalpies -1114.124824 Eh
Sum of electronic and thermal Free Energies -1114.203375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5120 0.0148 -2.5360 2.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1188 -101.3258 -124.2301 0.0758 -9.4931 0.1727

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