GENERAL INFO

Title: /24 24_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474405
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H31B2N4O
Calculation type: Geometry optimization TS
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: -1618.44826772 Eh

Spin

S^2

S**2 before annihilation = 0.7807

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3087 1.5439 1.9007 2.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6604 -215.1263 -233.2806 0.2832 1.8955 -10.0609

JOB |

Energies

Energy Value Units
SCF Done: -1618.44826772 Eh
Zero-point correction 0.576455 Eh
Thermal correction to Energy 0.609828 Eh
Thermal correction to Enthalpy 0.610772 Eh
Thermal correction to Gibbs Free Energy 0.507875 Eh
Sum of electronic and zero-point Energies -1617.871813 Eh
Sum of electronic and thermal Energies -1617.838439 Eh
Sum of electronic and thermal Enthalpies -1617.837495 Eh
Sum of electronic and thermal Free Energies -1617.940393 Eh

Spin

S^2

S**2 before annihilation = 0.7807

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3087 1.5439 1.9007 2.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6604 -215.1263 -233.2806 0.2833 1.8955 -10.0609

JOB |

Energies

Energy Value Units
SCF Done: -1620.16245646 Eh

Energy Value Units
HF -1620.1624565 Eh

Spin

S^2

S**2 before annihilation = 0.7803

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0815 1.5732 1.7057 2.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9741 -216.0331 -234.4769 -0.3305 2.1722 -9.9691

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