GENERAL INFO

Title: 000010546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -996.774973530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 -1.4406 -2.5374 2.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3102 -86.5276 -105.7923 0.0162 0.0117 -1.8179

JOB |

Energies

Energy Value Units
SCF Done: -996.774968746 Eh
Zero-point correction 0.295690 Eh
Thermal correction to Energy 0.314908 Eh
Thermal correction to Enthalpy 0.315852 Eh
Thermal correction to Gibbs Free Energy 0.242381 Eh
Sum of electronic and zero-point Energies -996.479279 Eh
Sum of electronic and thermal Energies -996.460061 Eh
Sum of electronic and thermal Enthalpies -996.459117 Eh
Sum of electronic and thermal Free Energies -996.532588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 1.2309 -2.6458 2.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3095 -86.8463 -105.7492 0.0158 -0.0064 0.7136

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