GENERAL INFO

Title: 000078196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1033.62381024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7048 -0.7347 3.4576 3.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4912 -90.8261 -105.7935 2.2041 6.1250 -0.0687

JOB |

Energies

Energy Value Units
SCF Done: -1033.62376993 Eh
Zero-point correction 0.280755 Eh
Thermal correction to Energy 0.299276 Eh
Thermal correction to Enthalpy 0.300220 Eh
Thermal correction to Gibbs Free Energy 0.230600 Eh
Sum of electronic and zero-point Energies -1033.343015 Eh
Sum of electronic and thermal Energies -1033.324494 Eh
Sum of electronic and thermal Enthalpies -1033.323550 Eh
Sum of electronic and thermal Free Energies -1033.393170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6535 0.6029 -3.4927 3.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3341 -90.7497 -105.6098 -2.6718 -5.3382 -0.5227

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