GENERAL INFO

Title: /120 120_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476609
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C29H29BO4P
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1788.02460770 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8853 0.8656 4.6829 7.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5660 -202.5372 -203.6617 0.1860 -7.0797 1.9944

JOB |

Energies

Energy Value Units
SCF Done: -1788.02460770 Eh
Zero-point correction 0.515756 Eh
Thermal correction to Energy 0.549541 Eh
Thermal correction to Enthalpy 0.550485 Eh
Thermal correction to Gibbs Free Energy 0.446770 Eh
Sum of electronic and zero-point Energies -1787.508851 Eh
Sum of electronic and thermal Energies -1787.475067 Eh
Sum of electronic and thermal Enthalpies -1787.474123 Eh
Sum of electronic and thermal Free Energies -1787.577837 Eh

Spin

S^2

S**2 before annihilation = 0.7613

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8853 0.8656 4.6829 7.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5659 -202.5372 -203.6616 0.1860 -7.0797 1.9944

JOB |

Energies

Energy Value Units
SCF Done: -1789.70842674 Eh

Energy Value Units
HF -1789.7084267 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9581 0.7509 4.6993 7.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1990 -204.0091 -204.2120 0.1694 -7.0590 2.0887

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