GENERAL INFO

Title: 000165721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 O 5 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: -1189.67888506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5151 -6.5132 -1.5716 7.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5728 -118.9659 -126.5287 23.0623 14.3981 -5.0183

JOB |

Energies

Energy Value Units
SCF Done: -1189.67890677 Eh
Zero-point correction 0.383551 Eh
Thermal correction to Energy 0.407614 Eh
Thermal correction to Enthalpy 0.408558 Eh
Thermal correction to Gibbs Free Energy 0.323689 Eh
Sum of electronic and zero-point Energies -1189.295356 Eh
Sum of electronic and thermal Energies -1189.271293 Eh
Sum of electronic and thermal Enthalpies -1189.270348 Eh
Sum of electronic and thermal Free Energies -1189.355217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3941 6.5135 1.7487 7.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3466 -118.3660 -126.4487 -21.7428 -14.7979 -4.5951

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