GENERAL INFO

Title: 000177918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 3 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: -803.900509074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3632 -0.3808 1.2447 1.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8211 -62.7012 -77.8163 4.4130 -4.9131 5.1330

JOB |

Energies

Energy Value Units
SCF Done: -803.900514616 Eh
Zero-point correction 0.206896 Eh
Thermal correction to Energy 0.221226 Eh
Thermal correction to Enthalpy 0.222171 Eh
Thermal correction to Gibbs Free Energy 0.164799 Eh
Sum of electronic and zero-point Energies -803.693619 Eh
Sum of electronic and thermal Energies -803.679288 Eh
Sum of electronic and thermal Enthalpies -803.678344 Eh
Sum of electronic and thermal Free Energies -803.735716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3730 -0.0405 -1.2908 1.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9525 -61.7419 -78.6154 -3.2267 -5.7913 0.5809

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