GENERAL INFO

Title: 000152212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 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: -1193.04844086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5864 -0.7991 -0.0754 0.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5168 -122.0815 -121.2100 -0.7670 -3.9335 -0.0426

JOB |

Energies

Energy Value Units
SCF Done: -1193.04841961 Eh
Zero-point correction 0.434284 Eh
Thermal correction to Energy 0.460755 Eh
Thermal correction to Enthalpy 0.461699 Eh
Thermal correction to Gibbs Free Energy 0.371302 Eh
Sum of electronic and zero-point Energies -1192.614136 Eh
Sum of electronic and thermal Energies -1192.587665 Eh
Sum of electronic and thermal Enthalpies -1192.586721 Eh
Sum of electronic and thermal Free Energies -1192.677117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5983 0.7924 -0.0478 0.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1300 -121.9351 -121.2153 -1.5176 3.9319 0.0727

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