GENERAL INFO

Title: 000197187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -686.150397293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5729 -0.0152 1.1849 1.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6869 -47.6301 -60.6453 0.0299 -1.1900 0.1720

JOB |

Energies

Energy Value Units
SCF Done: -686.150396777 Eh
Zero-point correction 0.123774 Eh
Thermal correction to Energy 0.133896 Eh
Thermal correction to Enthalpy 0.134840 Eh
Thermal correction to Gibbs Free Energy 0.088802 Eh
Sum of electronic and zero-point Energies -686.026623 Eh
Sum of electronic and thermal Energies -686.016501 Eh
Sum of electronic and thermal Enthalpies -686.015556 Eh
Sum of electronic and thermal Free Energies -686.061594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5708 0.0007 -1.1860 1.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5333 -47.6279 -60.7217 -0.0011 1.0175 0.0063

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