GENERAL INFO

Title: pcl3_NMR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/110035
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: Cl3P
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: -1722.00566154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0006 -1.0470 1.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3452 -52.3424 -50.7549 0.0008 0.0013 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1722.00566154 Eh
Zero-point correction 0.004594 Eh
Thermal correction to Energy 0.009851 Eh
Thermal correction to Enthalpy 0.010795 Eh
Thermal correction to Gibbs Free Energy -0.025959 Eh
Sum of electronic and zero-point Energies -1722.001068 Eh
Sum of electronic and thermal Energies -1721.995810 Eh
Sum of electronic and thermal Enthalpies -1721.994866 Eh
Sum of electronic and thermal Free Energies -1722.031621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0006 -1.0470 1.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3452 -52.3424 -50.7549 0.0008 0.0013 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1721.41726284 Eh

Energy Value Units
HF -1721.4172628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0001 -0.7004 0.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4545 -50.4518 -49.6863 0.0007 0.0008 0.0012

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