GENERAL INFO

Title: /3a-pph3/3a-pph3-99-lig/3a-pph3-99-lig-opt 3a-pph3-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5153
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C18H15P
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

JOB |

Energies

Energy Value Units
SCF Done: -1034.69402017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 -0.0009 -1.3545 1.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7280 -109.7758 -116.9467 0.0825 0.0433 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -1034.69402017 Eh
Zero-point correction 0.266845 Eh
Thermal correction to Energy 0.283117 Eh
Thermal correction to Enthalpy 0.284062 Eh
Thermal correction to Gibbs Free Energy 0.220334 Eh
Sum of electronic and zero-point Energies -1034.427175 Eh
Sum of electronic and thermal Energies -1034.410903 Eh
Sum of electronic and thermal Enthalpies -1034.409959 Eh
Sum of electronic and thermal Free Energies -1034.473687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 -0.0009 -1.3545 1.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7281 -109.7759 -116.9467 0.0826 0.0433 -0.0084

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