GENERAL INFO

Title: 000070196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47333
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: -1232.27774550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0942 1.5645 2.6487 3.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8383 -124.7419 -145.3756 -0.4790 0.1048 -4.1961

JOB |

Energies

Energy Value Units
SCF Done: -1232.27758545 Eh
Zero-point correction 0.462310 Eh
Thermal correction to Energy 0.487801 Eh
Thermal correction to Enthalpy 0.488746 Eh
Thermal correction to Gibbs Free Energy 0.403771 Eh
Sum of electronic and zero-point Energies -1231.815275 Eh
Sum of electronic and thermal Energies -1231.789784 Eh
Sum of electronic and thermal Enthalpies -1231.788840 Eh
Sum of electronic and thermal Free Energies -1231.873814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2174 1.5123 -2.6716 3.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8283 -125.2024 -144.9051 -0.3954 0.3272 4.2043

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