GENERAL INFO

Title: 000075665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 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: -1232.28057448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1095 -1.5412 2.6439 3.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6174 -125.5299 -147.2163 0.0855 -0.2430 3.1186

JOB |

Energies

Energy Value Units
SCF Done: -1232.28061613 Eh
Zero-point correction 0.462988 Eh
Thermal correction to Energy 0.489663 Eh
Thermal correction to Enthalpy 0.490607 Eh
Thermal correction to Gibbs Free Energy 0.399477 Eh
Sum of electronic and zero-point Energies -1231.817628 Eh
Sum of electronic and thermal Energies -1231.790953 Eh
Sum of electronic and thermal Enthalpies -1231.790009 Eh
Sum of electronic and thermal Free Energies -1231.881139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1738 1.3647 -2.7360 3.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6431 -125.6263 -147.3000 -0.5525 0.3941 2.0856

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