GENERAL INFO

Title: 000147543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80784
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: -535.827316558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0151 1.2787 2.5047 2.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0531 -38.4761 -42.7747 2.9956 2.9288 0.3873

JOB |

Energies

Energy Value Units
SCF Done: -535.827296776 Eh
Zero-point correction 0.114799 Eh
Thermal correction to Energy 0.123129 Eh
Thermal correction to Enthalpy 0.124073 Eh
Thermal correction to Gibbs Free Energy 0.082320 Eh
Sum of electronic and zero-point Energies -535.712498 Eh
Sum of electronic and thermal Energies -535.704168 Eh
Sum of electronic and thermal Enthalpies -535.703224 Eh
Sum of electronic and thermal Free Energies -535.744976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -1.3439 2.4703 2.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3278 -38.0077 -42.7615 3.4363 -2.8462 -0.4250

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