GENERAL INFO

Title: 000062532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -1036.03678918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3023 -2.4333 -0.0315 2.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5182 -109.1673 -94.6313 17.5774 0.1694 -0.1928

JOB |

Energies

Energy Value Units
SCF Done: -1036.03678598 Eh
Zero-point correction 0.322918 Eh
Thermal correction to Energy 0.343327 Eh
Thermal correction to Enthalpy 0.344271 Eh
Thermal correction to Gibbs Free Energy 0.270692 Eh
Sum of electronic and zero-point Energies -1035.713868 Eh
Sum of electronic and thermal Energies -1035.693459 Eh
Sum of electronic and thermal Enthalpies -1035.692515 Eh
Sum of electronic and thermal Free Energies -1035.766094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2799 -2.4452 0.0329 2.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2603 -109.6604 -94.6303 -16.6922 0.1475 0.1403

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