GENERAL INFO

Title: 000023454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 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: -1078.65596226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4182 0.3526 -1.5028 1.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7481 -109.0999 -123.3841 -0.6606 -1.5761 5.4208

JOB |

Energies

Energy Value Units
SCF Done: -1078.65589952 Eh
Zero-point correction 0.400209 Eh
Thermal correction to Energy 0.423215 Eh
Thermal correction to Enthalpy 0.424159 Eh
Thermal correction to Gibbs Free Energy 0.349325 Eh
Sum of electronic and zero-point Energies -1078.255690 Eh
Sum of electronic and thermal Energies -1078.232685 Eh
Sum of electronic and thermal Enthalpies -1078.231741 Eh
Sum of electronic and thermal Free Energies -1078.306574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3959 -0.7005 -1.3828 1.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6728 -109.2437 -122.9162 -1.3341 -0.5788 -5.6432

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