GENERAL INFO

Title: 000100385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -1110.00466546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7444 1.6530 2.1055 5.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0296 -108.0561 -113.2214 -11.8127 -6.9562 -0.2325

JOB |

Energies

Energy Value Units
SCF Done: -1110.00460544 Eh
Zero-point correction 0.305060 Eh
Thermal correction to Energy 0.325233 Eh
Thermal correction to Enthalpy 0.326177 Eh
Thermal correction to Gibbs Free Energy 0.253301 Eh
Sum of electronic and zero-point Energies -1109.699545 Eh
Sum of electronic and thermal Energies -1109.679372 Eh
Sum of electronic and thermal Enthalpies -1109.678428 Eh
Sum of electronic and thermal Free Energies -1109.751304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7345 -0.4375 -2.6585 5.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3460 -109.4522 -112.2661 7.0740 11.4471 1.7383

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