GENERAL INFO

Title: 000099798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -1184.87101062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6780 -0.6229 1.9767 2.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2184 -107.2161 -122.7696 8.0941 -10.6151 -10.6081

JOB |

Energies

Energy Value Units
SCF Done: -1184.87097998 Eh
Zero-point correction 0.294441 Eh
Thermal correction to Energy 0.316070 Eh
Thermal correction to Enthalpy 0.317014 Eh
Thermal correction to Gibbs Free Energy 0.237831 Eh
Sum of electronic and zero-point Energies -1184.576539 Eh
Sum of electronic and thermal Energies -1184.554910 Eh
Sum of electronic and thermal Enthalpies -1184.553966 Eh
Sum of electronic and thermal Free Energies -1184.633149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7694 0.5966 -1.9039 2.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0143 -107.3914 -124.3225 -6.1815 10.4773 -7.5339

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