GENERAL INFO

Title: 000069943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -918.274380303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6985 -0.2349 3.9875 4.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9404 -71.6909 -93.2058 0.9230 2.1140 3.1737

JOB |

Energies

Energy Value Units
SCF Done: -918.274334710 Eh
Zero-point correction 0.239863 Eh
Thermal correction to Energy 0.257055 Eh
Thermal correction to Enthalpy 0.258000 Eh
Thermal correction to Gibbs Free Energy 0.190894 Eh
Sum of electronic and zero-point Energies -918.034471 Eh
Sum of electronic and thermal Energies -918.017279 Eh
Sum of electronic and thermal Enthalpies -918.016335 Eh
Sum of electronic and thermal Free Energies -918.083440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1225 -0.3388 -4.0391 4.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4835 -70.8125 -92.3549 1.1620 -3.2101 0.1656

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