GENERAL INFO

Title: 000031357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20251
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: -1114.52748011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0844 -1.3743 -2.6241 2.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3660 -105.8048 -127.0277 -0.0150 0.1122 -0.6793

JOB |

Energies

Energy Value Units
SCF Done: -1114.52739910 Eh
Zero-point correction 0.379404 Eh
Thermal correction to Energy 0.401868 Eh
Thermal correction to Enthalpy 0.402813 Eh
Thermal correction to Gibbs Free Energy 0.323430 Eh
Sum of electronic and zero-point Energies -1114.147995 Eh
Sum of electronic and thermal Energies -1114.125531 Eh
Sum of electronic and thermal Enthalpies -1114.124586 Eh
Sum of electronic and thermal Free Energies -1114.203969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1426 1.0977 -2.7492 2.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3891 -106.2469 -126.8238 0.4763 -0.1435 -1.0195

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