GENERAL INFO

Title: ph3_NMR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/110037
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: H3P
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm nmr pbe1pbe - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -343.147161575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0015 0.8853 0.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.8469 -14.8469 -17.7326 -0.0001 -0.0031 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -343.147161575 Eh
Zero-point correction 0.023981 Eh
Thermal correction to Energy 0.026888 Eh
Thermal correction to Enthalpy 0.027832 Eh
Thermal correction to Gibbs Free Energy 0.002936 Eh
Sum of electronic and zero-point Energies -343.123180 Eh
Sum of electronic and thermal Energies -343.120274 Eh
Sum of electronic and thermal Enthalpies -343.119329 Eh
Sum of electronic and thermal Free Energies -343.144225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0015 0.8853 0.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.8469 -14.8469 -17.7326 -0.0001 -0.0031 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -343.023540039 Eh

Energy Value Units
HF -343.02354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0013 0.7515 0.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.6653 -14.6653 -17.3227 -0.0001 -0.0029 0.0049

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