GENERAL INFO

Title: 000140428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -843.134660200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6154 -1.3184 -4.1723 4.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6047 -72.1302 -85.6808 -2.9358 0.9283 -2.4258

JOB |

Energies

Energy Value Units
SCF Done: -843.134631373 Eh
Zero-point correction 0.235921 Eh
Thermal correction to Energy 0.251930 Eh
Thermal correction to Enthalpy 0.252874 Eh
Thermal correction to Gibbs Free Energy 0.188416 Eh
Sum of electronic and zero-point Energies -842.898710 Eh
Sum of electronic and thermal Energies -842.882702 Eh
Sum of electronic and thermal Enthalpies -842.881758 Eh
Sum of electronic and thermal Free Energies -842.946215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2532 1.0891 -4.2753 4.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5632 -72.5251 -86.6241 -0.9369 -1.2187 0.3366

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