GENERAL INFO

Title: 000075985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 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: -1042.73103120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6588 -1.4382 -2.3793 2.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1641 -117.0549 -120.5419 -5.3905 -14.3751 -4.5210

JOB |

Energies

Energy Value Units
SCF Done: -1042.73103512 Eh
Zero-point correction 0.425607 Eh
Thermal correction to Energy 0.448574 Eh
Thermal correction to Enthalpy 0.449519 Eh
Thermal correction to Gibbs Free Energy 0.369149 Eh
Sum of electronic and zero-point Energies -1042.305428 Eh
Sum of electronic and thermal Energies -1042.282461 Eh
Sum of electronic and thermal Enthalpies -1042.281517 Eh
Sum of electronic and thermal Free Energies -1042.361886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6526 1.1504 -2.5326 2.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4839 -115.8466 -121.8969 -3.0850 13.9630 3.7249

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