GENERAL INFO

Title: /base-reactants/base-reactants-naphbpinoh base-reactants-naphbpinoh-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/200
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H20BO3
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -870.790849685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0690 0.5056 -3.0370 3.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9060 -129.1264 -136.7933 -2.9897 -2.0773 1.7705

JOB |

Energies

Energy Value Units
SCF Done: -870.790849685 Eh
Zero-point correction 0.321079 Eh
Thermal correction to Energy 0.340327 Eh
Thermal correction to Enthalpy 0.341271 Eh
Thermal correction to Gibbs Free Energy 0.274362 Eh
Sum of electronic and zero-point Energies -870.469771 Eh
Sum of electronic and thermal Energies -870.450523 Eh
Sum of electronic and thermal Enthalpies -870.449579 Eh
Sum of electronic and thermal Free Energies -870.516488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0690 0.5057 -3.0370 3.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9059 -129.1264 -136.7933 -2.9897 -2.0773 1.7705

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