GENERAL INFO

Title: 000103893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 O 2 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: -610.994606572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3642 2.9782 0.0188 3.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0831 -49.7677 -44.6548 1.5521 0.4243 -7.3495

JOB |

Energies

Energy Value Units
SCF Done: -610.994621608 Eh
Zero-point correction 0.119650 Eh
Thermal correction to Energy 0.128849 Eh
Thermal correction to Enthalpy 0.129793 Eh
Thermal correction to Gibbs Free Energy 0.085907 Eh
Sum of electronic and zero-point Energies -610.874972 Eh
Sum of electronic and thermal Energies -610.865773 Eh
Sum of electronic and thermal Enthalpies -610.864829 Eh
Sum of electronic and thermal Free Energies -610.908715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2072 2.5221 1.6123 3.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9009 -41.8729 -52.8774 0.7261 0.6292 -5.6176

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