GENERAL INFO

Title: 000015740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -803.857663544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8795 4.3702 -0.0102 4.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7608 -82.8632 -67.3196 -1.1988 3.5833 0.3632

JOB |

Energies

Energy Value Units
SCF Done: -803.857655653 Eh
Zero-point correction 0.206779 Eh
Thermal correction to Energy 0.219970 Eh
Thermal correction to Enthalpy 0.220914 Eh
Thermal correction to Gibbs Free Energy 0.165252 Eh
Sum of electronic and zero-point Energies -803.650876 Eh
Sum of electronic and thermal Energies -803.637686 Eh
Sum of electronic and thermal Enthalpies -803.636741 Eh
Sum of electronic and thermal Free Energies -803.692403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8656 -3.9244 1.9292 4.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0145 -78.7678 -70.9531 -2.2537 -2.9715 7.0296

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