GENERAL INFO

Title: 000111734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -996.785878734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3041 2.3858 -0.1669 2.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3279 -102.0888 -88.4332 17.1178 -1.1412 0.8508

JOB |

Energies

Energy Value Units
SCF Done: -996.785882621 Eh
Zero-point correction 0.295026 Eh
Thermal correction to Energy 0.314038 Eh
Thermal correction to Enthalpy 0.314983 Eh
Thermal correction to Gibbs Free Energy 0.245005 Eh
Sum of electronic and zero-point Energies -996.490857 Eh
Sum of electronic and thermal Energies -996.471844 Eh
Sum of electronic and thermal Enthalpies -996.470900 Eh
Sum of electronic and thermal Free Energies -996.540878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2817 -2.4000 0.1343 2.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1258 -102.6581 -88.4182 -16.3206 0.8610 0.7287

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