GENERAL INFO

Title: /117 117_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476538
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H39BO4P
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: -1832.19042927 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4721 5.4652 -4.0113 6.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2343 -218.9875 -208.5904 5.4200 -0.7957 0.1472

JOB |

Energies

Energy Value Units
SCF Done: -1832.19042927 Eh
Zero-point correction 0.634224 Eh
Thermal correction to Energy 0.672449 Eh
Thermal correction to Enthalpy 0.673393 Eh
Thermal correction to Gibbs Free Energy 0.564479 Eh
Sum of electronic and zero-point Energies -1831.556205 Eh
Sum of electronic and thermal Energies -1831.517980 Eh
Sum of electronic and thermal Enthalpies -1831.517036 Eh
Sum of electronic and thermal Free Energies -1831.625950 Eh

Spin

S^2

S**2 before annihilation = 0.7611

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4721 5.4652 -4.0113 6.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2342 -218.9874 -208.5903 5.4200 -0.7956 0.1472

JOB |

Energies

Energy Value Units
SCF Done: -1833.91857736 Eh

Energy Value Units
HF -1833.9185774 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3334 5.5624 -3.9401 6.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6117 -220.5396 -209.7690 5.6892 -0.9230 -0.0219

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