GENERAL INFO

Title: /117 117_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476541
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C29H37BO2P
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: -1642.60744471 Eh

Spin

S^2

S**2 before annihilation = 0.7876

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5867 5.2363 -1.1156 5.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2778 -191.6884 -201.4436 10.0755 0.5565 -2.1307

JOB |

Energies

Energy Value Units
SCF Done: -1642.60744471 Eh
Zero-point correction 0.596087 Eh
Thermal correction to Energy 0.631790 Eh
Thermal correction to Enthalpy 0.632734 Eh
Thermal correction to Gibbs Free Energy 0.527968 Eh
Sum of electronic and zero-point Energies -1642.011358 Eh
Sum of electronic and thermal Energies -1641.975655 Eh
Sum of electronic and thermal Enthalpies -1641.974711 Eh
Sum of electronic and thermal Free Energies -1642.079477 Eh

Spin

S^2

S**2 before annihilation = 0.7876

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5867 5.2363 -1.1156 5.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2778 -191.6884 -201.4436 10.0755 0.5565 -2.1307

JOB |

Energies

Energy Value Units
SCF Done: -1644.11930780 Eh

Energy Value Units
HF -1644.1193078 Eh

Spin

S^2

S**2 before annihilation = 0.7858

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8279 5.1112 -1.0364 5.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6880 -192.5036 -202.8359 10.3230 1.0191 -2.3215

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