GENERAL INFO

Title: 000055913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -995.592828125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4810 0.4405 3.5777 3.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0292 -91.2386 -98.5929 -3.4120 -2.5099 -1.3244

JOB |

Energies

Energy Value Units
SCF Done: -995.592815833 Eh
Zero-point correction 0.273383 Eh
Thermal correction to Energy 0.291414 Eh
Thermal correction to Enthalpy 0.292358 Eh
Thermal correction to Gibbs Free Energy 0.226365 Eh
Sum of electronic and zero-point Energies -995.319433 Eh
Sum of electronic and thermal Energies -995.301402 Eh
Sum of electronic and thermal Enthalpies -995.300458 Eh
Sum of electronic and thermal Free Energies -995.366451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3309 -0.0338 -3.6208 3.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0459 -91.7964 -99.3258 1.8201 2.1996 -1.2192

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