GENERAL INFO

Title: 000069609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 O 1 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: -535.836738614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0002 5.0208 5.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0662 -37.0660 -48.5817 -0.0035 0.0041 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -535.836720303 Eh
Zero-point correction 0.114909 Eh
Thermal correction to Energy 0.123054 Eh
Thermal correction to Enthalpy 0.123998 Eh
Thermal correction to Gibbs Free Energy 0.083165 Eh
Sum of electronic and zero-point Energies -535.721811 Eh
Sum of electronic and thermal Energies -535.713667 Eh
Sum of electronic and thermal Enthalpies -535.712723 Eh
Sum of electronic and thermal Free Energies -535.753555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 0.0260 -5.0209 5.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0639 -37.0695 -48.7976 -0.0001 0.0061 0.0626

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