GENERAL INFO

Title: 000060240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -841.948368918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6444 0.2151 4.6634 4.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6734 -77.7777 -78.5936 -4.6592 -6.4744 1.9230

JOB |

Energies

Energy Value Units
SCF Done: -841.948421447 Eh
Zero-point correction 0.213159 Eh
Thermal correction to Energy 0.226992 Eh
Thermal correction to Enthalpy 0.227936 Eh
Thermal correction to Gibbs Free Energy 0.174228 Eh
Sum of electronic and zero-point Energies -841.735262 Eh
Sum of electronic and thermal Energies -841.721430 Eh
Sum of electronic and thermal Enthalpies -841.720486 Eh
Sum of electronic and thermal Free Energies -841.774193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6557 0.0655 -4.6660 4.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7813 -78.8865 -78.9341 3.2709 6.7648 1.0733

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