GENERAL INFO

Title: /117 117_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476540
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: -1642.61869883 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0580 -5.9463 -0.9046 7.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3672 -205.7396 -198.4631 -8.0460 0.1701 10.3087

JOB |

Energies

Energy Value Units
SCF Done: -1642.61869883 Eh
Zero-point correction 0.598549 Eh
Thermal correction to Energy 0.632835 Eh
Thermal correction to Enthalpy 0.633779 Eh
Thermal correction to Gibbs Free Energy 0.531986 Eh
Sum of electronic and zero-point Energies -1642.020150 Eh
Sum of electronic and thermal Energies -1641.985864 Eh
Sum of electronic and thermal Enthalpies -1641.984920 Eh
Sum of electronic and thermal Free Energies -1642.086713 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0580 -5.9463 -0.9046 7.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3674 -205.7397 -198.4631 -8.0460 0.1701 10.3087

JOB |

Energies

Energy Value Units
SCF Done: -1644.12579789 Eh

Energy Value Units
HF -1644.1257979 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0920 -6.1853 -0.8663 7.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3242 -208.4789 -199.4696 -8.3840 0.0502 10.6835

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