GENERAL INFO

Title: pcl3_wfx
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321986
Program: Gaussian 09 EM64L-G09RevB.01
Author: Nieto Faza, Olalla
Formula: Cl3P
Calculation type: Geometry optimization Minimum
Method(s): RM06
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


JOB |

Energies

Energy Value Units
Zero-point correction 0.004781 Eh
Thermal correction to Energy 0.009966 Eh
Thermal correction to Enthalpy 0.010911 Eh
Thermal correction to Gibbs Free Energy -0.025661 Eh
Sum of electronic and zero-point Energies -1721.420888 Eh
Sum of electronic and thermal Energies -1721.415703 Eh
Sum of electronic and thermal Enthalpies -1721.414759 Eh
Sum of electronic and thermal Free Energies -1721.451331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0003 1.2026 1.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5256 -50.5210 -48.8109 0.0004 0.0015 -0.0005

JOB |

Energies


Energy Value Units
HF -1721.4256698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0003 1.2026 1.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5256 -50.5210 -48.8109 0.0004 0.0015 -0.0005

JOB |

Energies


Energy Value Units
HF -1721.4256698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0003 1.2026 1.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5256 -50.5210 -48.8109 0.0004 0.0015 -0.0005

JOB |

Energies


Energy Value Units
HF -1721.4256698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0003 1.2026 1.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5256 -50.5210 -48.8109 0.0004 0.0015 -0.0005

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