GENERAL INFO

Title: pme3_NMR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/110039
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C3H9P
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nmr pbe1pbe - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -461.124383832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0127 0.2289 1.4580 1.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0313 -34.1688 -39.1889 0.0078 0.0525 -0.8660

JOB |

Energies

Energy Value Units
SCF Done: -461.124383832 Eh
Zero-point correction 0.112467 Eh
Thermal correction to Energy 0.119183 Eh
Thermal correction to Enthalpy 0.120127 Eh
Thermal correction to Gibbs Free Energy 0.083136 Eh
Sum of electronic and zero-point Energies -461.011917 Eh
Sum of electronic and thermal Energies -461.005201 Eh
Sum of electronic and thermal Enthalpies -461.004257 Eh
Sum of electronic and thermal Free Energies -461.041247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0127 0.2289 1.4580 1.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0313 -34.1688 -39.1889 0.0078 0.0525 -0.8660

JOB |

Energies

Energy Value Units
SCF Done: -460.838876775 Eh

Energy Value Units
HF -460.8388768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 0.2581 1.6414 1.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8409 -32.9807 -38.0402 0.0074 0.0526 -0.8785

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